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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:38:50 UTC

Update Date

2021-09-26 22:55:49 UTC

HMDB ID

HMDB0246631

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-

Description

2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-piperidinecarboxamide, 1-butyl-n-(4-hydroxy-2,6-dimethylphenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 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

HMDB0246631
     RDKit          3D
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.5415   -1.5980    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -1.2192    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.3500   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    0.0022   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.7205   -0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    2.0178   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    3.1535   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.8760   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.5940   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.4785   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.0422   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.0301    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -0.2911   -0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -0.6996    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.0537    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -3.0373   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -2.4218    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -1.5059    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.8628    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -0.1703    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    0.2121    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    1.6787    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -2.5145    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5549    4.0734   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    3.4258   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2385    2.2108    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.0285   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 22 48  1  0
 22 49  1  0
 22 50  1  0
M  END


  Mrv1652309112101392D          

 22 23  0  0  0  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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
    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246631

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN1CCCCC1C(=O)NC1=C(C)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O2/c1-4-5-9-20-10-7-6-8-16(20)18(22)19-17-13(2)11-15(21)12-14(17)3/h11-12,16,21H,4-10H2,1-3H3,(H,19,22)

> <INCHI_KEY>
YVPPHAUZYVAQNM-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O2

> <MOLECULAR_WEIGHT>
304.434

> <EXACT_MASS>
304.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83401182771656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.093747918156777

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.6647090643316

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691890471440198

> <JCHEM_PKA_STRONGEST_BASIC>
7.934107751725323

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
92.1742

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246631
     RDKit          3D
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.5415   -1.5980    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -1.2192    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.3500   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    0.0022   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.7205   -0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    2.0178   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    3.1535   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.8760   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.5940   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.4785   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.0422   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.0301    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -0.2911   -0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -0.6996    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.0537    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -3.0373   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -2.4218    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -1.5059    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.8628    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -0.1703    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    0.2121    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    1.6787    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -2.5145    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6939    1.8499   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    2.2108    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.0285   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6 32  1  0
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 17 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  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      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0246631
HETATM    1  C1  UNL     1       4.542  -1.598   1.999  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.512  -1.219   0.977  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.097  -0.350  -0.111  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.031   0.002  -1.111  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.923   0.720  -0.552  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.210   2.018  -0.120  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.616   3.154  -0.883  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.228   2.876  -1.400  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.266   1.594  -2.152  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.737   0.479  -1.287  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.366   0.042  -0.383  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.135  -0.030   0.860  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.657  -0.291  -0.880  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.671  -0.700   0.013  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.823  -2.054   0.328  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.907  -3.037  -0.286  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.826  -2.422   1.204  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.683  -1.506   1.780  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.689  -1.863   2.657  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.533  -0.170   1.469  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.528   0.212   0.588  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.419   1.679   0.293  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.119  -2.514   1.695  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.279  -0.779   2.157  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.057  -1.879   2.966  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.163  -2.184   0.504  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.638  -0.729   1.448  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.840  -0.994  -0.651  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.645   0.503   0.280  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.446   0.631  -1.937  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.639  -0.912  -1.603  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.309   2.175  -0.077  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.856   2.122   0.945  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.555   4.073  -0.263  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.233   3.426  -1.770  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.015   3.711  -2.116  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.540   2.899  -0.620  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.928   1.717  -3.050  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.749   1.375  -2.519  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.905  -0.405  -1.974  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.842  -0.231  -1.898  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.916  -2.972  -1.408  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.276  -4.063  -0.046  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.855  -2.896   0.031  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.931  -3.484   1.438  1.00  0.00           H  
HETATM   46  H24 UNL     1      -5.880  -2.809   2.946  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.191   0.595   1.902  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.694   1.850  -0.505  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.238   2.211   1.230  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.411   2.028  -0.111  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   10
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   41
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   42   43   44
CONECT   17   18   18   45
CONECT   18   19   20
CONECT   19   46
CONECT   20   21   21   47
CONECT   21   22
CONECT   22   48   49   50
END

HMDB0246631
     RDKit          3D
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.5415   -1.5980    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -1.2192    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.3500   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    0.0022   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.7205   -0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    2.0178   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    3.1535   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.8760   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.5940   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.4785   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.0422   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.0301    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -0.2911   -0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -0.6996    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.0537    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -3.0373   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -2.4218    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -1.5059    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.8628    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -0.1703    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    0.2121    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    1.6787    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -2.5145    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.7790    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -1.8789    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -2.1843    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.7291    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.9943   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    0.5027    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.6307   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -0.9119   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    2.1754   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    2.1218    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    4.0734   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    3.4258   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    3.7111   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    2.8993   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.7174   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.3747   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.4052   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.2312   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -2.9715   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -4.0632   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -2.8960    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -3.4840    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   -2.8089    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    0.5950    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.8499   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    2.2108    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.0285   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 10  5  1  0
 21 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈N₂O₂

Average Molecular Weight

304.434

Monoisotopic Molecular Weight

304.21507815

IUPAC Name

1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

Traditional Name

1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCCCN1CCCCC1C(=O)NC1=C(C)C=C(O)C=C1C

InChI Identifier

InChI=1S/C18H28N2O2/c1-4-5-9-20-10-7-6-8-16(20)18(22)19-17-13(2)11-15(21)12-14(17)3/h11-12,16,21H,4-10H2,1-3H3,(H,19,22)

InChI Key

YVPPHAUZYVAQNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
2-piperidinecarboxamide
Piperidinecarboxamide
Anilide
N-arylamide
Xylene
M-xylene
M-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Piperidine
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	3.17	ALOGPS
logP	4.09	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.17 m³·mol⁻¹	ChemAxon
Polarizability	35.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.184	30932474
DeepCCS	[M-H]-	175.826	30932474
DeepCCS	[M-2H]-	208.712	30932474
DeepCCS	[M+Na]+	184.277	30932474
AllCCS	[M+H]+	176.3	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.5301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1349.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	386.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	388.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	393.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	793.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	323.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1038.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	485.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	89.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-	CCCCN1CCCCC1C(=O)NC1=C(C)C=C(O)C=C1C	3093.3	Standard polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-	CCCCN1CCCCC1C(=O)NC1=C(C)C=C(O)C=C1C	2565.5	Standard non polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-	CCCCN1CCCCC1C(=O)NC1=C(C)C=C(O)C=C1C	2588.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-,2TMS,isomer #1	CCCCN1CCCCC1C(=O)N(C1=C(C)C=C(O[Si](C)(C)C)C=C1C)[Si](C)(C)C	2399.5	Semi standard non polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-,2TMS,isomer #1	CCCCN1CCCCC1C(=O)N(C1=C(C)C=C(O[Si](C)(C)C)C=C1C)[Si](C)(C)C	2483.1	Standard non polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-,2TMS,isomer #1	CCCCN1CCCCC1C(=O)N(C1=C(C)C=C(O[Si](C)(C)C)C=C1C)[Si](C)(C)C	2956.6	Standard polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-,2TBDMS,isomer #1	CCCCN1CCCCC1C(=O)N(C1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1C)[Si](C)(C)C(C)(C)C	2894.3	Semi standard non polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-,2TBDMS,isomer #1	CCCCN1CCCCC1C(=O)N(C1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1C)[Si](C)(C)C(C)(C)C	2882.6	Standard non polar	33892256
2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-,2TBDMS,isomer #1	CCCCN1CCCCC1C(=O)N(C1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1C)[Si](C)(C)C(C)(C)C	3134.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dv-7930000000-58a8fc85b2de09697cc9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 10V, Positive-QTOF	splash10-0a4i-0509000000-83182522e693f18c8d5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 20V, Positive-QTOF	splash10-0007-2901000000-dd604aaf14d2261ebb7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 40V, Positive-QTOF	splash10-0007-8900000000-0dabc5d18b349c606199	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 10V, Negative-QTOF	splash10-0udi-0009000000-24770aa9f1358f4b17ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 20V, Negative-QTOF	splash10-0udi-0709000000-74e2ea0f5923bfc964ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- 40V, Negative-QTOF	splash10-01p9-1920000000-4d0191b0b3e54a67b71f	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

142809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162660

PDB ID

Not Available

ChEBI ID

Not Available

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 2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)- (HMDB0246631)

MOL for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

3D MOL for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

3D SDF for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

3D-SDF for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

PDB for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

3D PDB for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

SMILES for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

INCHI for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

Structure for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

3D Structure for HMDB0246631 (2-Piperidinecarboxamide, 1-butyl-N-(4-hydroxy-2,6-dimethylphenyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra