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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:35:34 UTC

Update Date

2021-09-26 23:05:22 UTC

HMDB ID

HMDB0252651

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine

Description

1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine, also known as GBR 12935 or 1-hydrocinnamyl-4-(2-(diphenylmethoxy)ethyl)piperazine, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112112352D          

 31 34  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0252651
     RDKit          3D
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
 65 68  0  0  0  0  0  0  0  0999 V2000
    7.0581    0.6327   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.0641   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    0.5910   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    1.6705   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.2856    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.6708    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    0.1906    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.4214    1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.5210   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.5668    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.6036    1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.9702    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -2.5862    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.7063   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -0.7261    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.9451   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3435   -1.4200   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700   -1.3334   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178   -1.0525   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -0.8583    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.6555    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    1.5669    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.8831    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    3.3088   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    2.4155   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.1030   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -2.3891    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -1.5820    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2591    1.7234   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2074   -1.2973   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477   -1.6392   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4629   -1.4885   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -0.9811    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.6360    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    1.2071    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    3.5683    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    4.3435   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    2.8225   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.4650   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0194   -2.2100    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.3819    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    3.0907   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    2.1791   -3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 31 65  1  0
M  END


  Mrv1652309112112352D          

 31 34  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252651

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2

> <INCHI_KEY>
RAQPOZGWANIDQT-UHFFFAOYSA-N

> <FORMULA>
C28H34N2O

> <MOLECULAR_WEIGHT>
414.593

> <EXACT_MASS>
414.267113723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.93559915077846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.9567298283333345

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.185737823830605

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
129.94570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252651
     RDKit          3D
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
 65 68  0  0  0  0  0  0  0  0999 V2000
    7.0581    0.6327   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.0641   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    0.5910   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    1.6705   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.2856    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.6708    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    0.1906    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.4214    1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.5210   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.5668    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.6036    1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.9702    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -2.5862    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.7063   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -0.7261    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.9451   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -1.2253   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   -1.4200   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700   -1.3334   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178   -1.0525   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -0.8583    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.6555    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    1.5669    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.8831    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    3.3088   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    2.4155   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.1030   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -2.3891    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -1.5820    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.2183   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.7234   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    0.2133   -3.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.8069   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    0.1321    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    3.3786    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    2.1813    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.7936   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.2319    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -0.0233    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.2753    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.2434   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.5118   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.8116   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756    0.4427    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.6929    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -1.0871    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -3.4969    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -2.9546    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.9095    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -1.2973   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477   -1.6392   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4629   -1.4885   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -0.9811    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.6360    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    1.2071    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    3.5683    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    4.3435   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    2.8225   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.4650   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -3.0209    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -3.1407    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -2.2100    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.3819    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    3.0907   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    2.1791   -3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 31  1  1  0
 29  8  1  0
 21 16  1  0
 27 22  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0252651
HETATM    1  C1  UNL     1       7.058   0.633  -2.477  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.136   0.064  -1.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.399   0.591  -0.190  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.597   1.670  -0.419  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.778   2.286   0.655  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.408   1.671   0.761  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.472   0.191   1.067  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.201  -0.421   1.177  1.00  0.00           N  
HETATM    9  C8  UNL     1       1.429  -0.521  -0.032  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.071  -0.567   0.345  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.224  -1.604   1.263  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.469  -1.970   1.799  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.362  -2.586   0.769  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.706  -1.706  -0.223  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.557  -0.726   0.265  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.923  -0.945  -0.376  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.073  -1.225  -1.710  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.344  -1.420  -2.266  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.470  -1.333  -1.481  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.318  -1.052  -0.144  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.046  -0.858   0.409  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.130   0.655   0.064  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.170   1.567   1.106  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.789   2.883   0.985  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.345   3.309  -0.246  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.293   2.416  -1.313  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.681   1.103  -1.164  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.908  -2.389   1.606  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.124  -1.582   2.006  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.536   2.218  -1.676  1.00  0.00           C  
HETATM   31  C28 UNL     1       6.259   1.723  -2.744  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.648   0.213  -3.305  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.791  -0.807  -1.069  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.474   0.132   0.782  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.631   3.379   0.505  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.345   2.181   1.599  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.829   1.794  -0.176  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.858   2.232   1.541  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.051  -0.023   1.984  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.021  -0.275   0.214  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.649   0.243  -0.774  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.639  -1.512  -0.483  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.604  -0.812  -0.601  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.376   0.443   0.711  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.332  -2.693   2.675  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.962  -1.087   2.303  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.835  -3.497   0.329  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.265  -2.955   1.334  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.683  -0.909   1.367  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.207  -1.297  -2.334  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.448  -1.639  -3.316  1.00  0.00           H  
HETATM   52  H21 UNL     1      -8.463  -1.489  -1.929  1.00  0.00           H  
HETATM   53  H22 UNL     1      -8.200  -0.981   0.489  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.913  -0.636   1.460  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.523   1.207   2.065  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.840   3.568   1.847  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.045   4.343  -0.341  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.932   2.823  -2.257  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.616   0.465  -2.028  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.644  -3.021   2.493  1.00  0.00           H  
HETATM   61  H30 UNL     1       1.153  -3.141   0.807  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.019  -2.210   1.808  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.063  -1.382   3.076  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.898   3.091  -1.894  1.00  0.00           H  
HETATM   65  H34 UNL     1       6.194   2.179  -3.742  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4    4   34
CONECT    4    5   30
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   29
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   28
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15
CONECT   15   16   22   49
CONECT   16   17   17   21
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   54
CONECT   22   23   23   27
CONECT   23   24   55
CONECT   24   25   25   56
CONECT   25   26   57
CONECT   26   27   27   58
CONECT   27   59
CONECT   28   29   60   61
CONECT   29   62   63
CONECT   30   31   31   64
CONECT   31   65
END

HMDB0252651
     RDKit          3D
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
 65 68  0  0  0  0  0  0  0  0999 V2000
    7.0581    0.6327   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.0641   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    0.5910   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    1.6705   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.2856    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.6708    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    0.1906    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.4214    1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.5210   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.5668    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.6036    1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.9702    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -2.5862    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.7063   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -0.7261    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.9451   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -1.2253   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   -1.4200   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700   -1.3334   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178   -1.0525   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -0.8583    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.6555    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    1.5669    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.8831    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    3.3088   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    2.4155   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.1030   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -2.3891    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -1.5820    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.2183   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.7234   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    0.2133   -3.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.8069   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    0.1321    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    3.3786    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    2.1813    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.7936   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.2319    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -0.0233    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.2753    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.2434   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.5118   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.8116   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756    0.4427    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.6929    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -1.0871    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -3.4969    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -2.9546    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.9095    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -1.2973   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477   -1.6392   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4629   -1.4885   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -0.9811    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.6360    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    1.2071    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    3.5683    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    4.3435   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    2.8225   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.4650   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -3.0209    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -3.1407    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -2.2100    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.3819    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    3.0907   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    2.1791   -3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 31  1  1  0
 29  8  1  0
 21 16  1  0
 27 22  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GBR 12935	ChEBI
GBR12935	ChEBI
1-(2 (Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine	MeSH
1-Hydrocinnamyl-4-(2-(diphenylmethoxy)ethyl)piperazine	MeSH

Chemical Formula

C₂₈H₃₄N₂O

Average Molecular Weight

414.593

Monoisotopic Molecular Weight

414.267113723

IUPAC Name

1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine

Traditional Name

1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine

CAS Registry Number

Not Available

SMILES

C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2

InChI Key

RAQPOZGWANIDQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropylamine
Benzylether
N-alkylpiperazine
Aralkylamine
Piperazine
1,4-diazinane
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:64093 )
ether (CHEBI:64093 )
N-alkylpiperazine (CHEBI:64093 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.24	ALOGPS
logP	5.96	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	129.95 m³·mol⁻¹	ChemAxon
Polarizability	49.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.358	30932474
DeepCCS	[M-H]-	194.0	30932474
DeepCCS	[M-2H]-	227.91	30932474
DeepCCS	[M+Na]+	203.139	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.4	32859911
AllCCS	[M+NH4]+	209.9	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	204.2	32859911
AllCCS	[M+Na-2H]-	204.6	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine	C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)CC1=CC=CC=C1	3988.9	Standard polar	33892256
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine	C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)CC1=CC=CC=C1	3155.3	Standard non polar	33892256
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine	C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)CC1=CC=CC=C1	3247.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2932000000-c0118dd0938c074366ce	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine 10V, Positive-QTOF	splash10-014i-0401900000-5236ca26ccddbe5f530f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine 20V, Positive-QTOF	splash10-014i-0861900000-d6f40df6000b8bc8c75c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine 40V, Positive-QTOF	splash10-014i-3910000000-83855f1cca40bdbcabb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine 10V, Negative-QTOF	splash10-03di-0000900000-7bea982867fe6dd134f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine 20V, Negative-QTOF	splash10-02t9-2952700000-89f39c28425a3e8ca631	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine 40V, Negative-QTOF	splash10-08fr-0930500000-5840ff814f6fa58e8346	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

GBR-12935

METLIN ID

Not Available

PubChem Compound

3456

PDB ID

Not Available

ChEBI ID

64093

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine (HMDB0252651)

MOL for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

3D MOL for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

3D SDF for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

3D-SDF for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

PDB for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

3D PDB for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

SMILES for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

INCHI for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

Structure for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

3D Structure for HMDB0252651 (1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra