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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:08:33 UTC

Update Date

2021-09-26 22:56:36 UTC

HMDB ID

HMDB0247129

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine

Description

N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-cyano-n'-(1,1-dimethylpropyl)-n''-(3-pyridinyl)guanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 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

HMDB0247129
     RDKit          3D
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.4917   -1.9144    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.8071    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.3566    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.1117   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.9414    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    1.3767    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.3867   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.5746   -0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0976   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    3.5364   -2.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.2642   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.3006   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.2219    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -0.3569    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.4641    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.9701   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.4092   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -2.6227    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.4903    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.5480    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -0.4747    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.2325    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.1386   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.5999   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.1138   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    0.3666    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.9970    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.9531    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.0708    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -0.1786   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.0774    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.0520    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.9071    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.8323   -1.9367 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
  3  5  1  0
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  3  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
M  END


  Mrv1652309112102082D          

 17 17  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   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    2.0625    0.0000 N   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
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  5  1  0  0  0  0
  6  3  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247129

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)

> <INCHI_KEY>
HKZNADVVGXKQDL-UHFFFAOYSA-N

> <FORMULA>
C12H17N5

> <MOLECULAR_WEIGHT>
231.303

> <EXACT_MASS>
231.148395567

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.154323068809404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyano-N''-(2-methylbutan-2-yl)-N-(pyridin-3-yl)guanidine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7878504060000004

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.484203327798244

> <JCHEM_PKA_STRONGEST_BASIC>
2.4296815797174

> <JCHEM_POLAR_SURFACE_AREA>
73.1

> <JCHEM_REFRACTIVITY>
68.5798

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyano-N''-(2-methylbutan-2-yl)-N-(pyridin-3-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247129
     RDKit          3D
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.4917   -1.9144    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.8071    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.3566    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.1117   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.9414    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    1.3767    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.3867   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.5746   -0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0976   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    3.5364   -2.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.2642   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.3006   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.2219    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -0.3569    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.4641    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.9701   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.4092   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -2.6227    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.4903    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.5480    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -0.4747    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.2325    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.1386   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.5999   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.1138   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    0.3666    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.9970    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.9531    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.0708    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -0.1786   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.0774    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.0520    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.9071    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.8323   -1.9367 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
  3  5  1  0
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  3  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  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   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   5.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.001   5.390   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0247129
HETATM    1  C1  UNL     1      -2.492  -1.914   1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.480  -0.807   0.893  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.003   0.357   0.079  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.371  -0.112  -1.309  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.263   0.941   0.700  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.016   1.377   0.098  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.174   1.387  -0.296  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.933   2.575  -0.142  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.666   3.098  -1.220  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.292   3.536  -2.108  1.00  0.00           N  
HETATM   11  N4  UNL     1       0.772   0.264  -0.880  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.004  -0.301  -0.462  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.723   0.222   0.574  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.934  -0.357   0.964  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.416  -1.464   0.305  1.00  0.00           C  
HETATM   16  N5  UNL     1       3.696  -1.970  -0.717  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.513  -1.409  -1.102  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.084  -2.623   1.794  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.571  -2.490   0.088  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.473  -1.548   1.400  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.095  -0.475   1.878  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.620  -1.232   0.337  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.470  -0.139  -1.424  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.978   0.600  -2.070  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.940  -1.114  -1.529  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.166   0.367   0.413  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.103   0.997   1.780  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.389   1.953   0.246  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.949   3.071   0.789  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.259  -0.179  -1.685  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.377   1.077   1.105  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.511   0.052   1.786  1.00  0.00           H  
HETATM   33  H16 UNL     1       5.357  -1.907   0.613  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.937  -1.832  -1.937  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5    6
CONECT    4   23   24   25
CONECT    5   26   27   28
CONECT    6    7    7
CONECT    7    8   11
CONECT    8    9   29
CONECT    9   10   10   10
CONECT   11   12   30
CONECT   12   13   13   17
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   17
CONECT   17   34
END

HMDB0247129
     RDKit          3D
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.4917   -1.9144    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.8071    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.3566    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.1117   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.9414    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    1.3767    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.3867   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.5746   -0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0976   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    3.5364   -2.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.2642   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.3006   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.2219    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -0.3569    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.4641    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.9701   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.4092   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -2.6227    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.4903    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.5480    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -0.4747    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.2325    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.1386   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.5999   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.1138   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    0.3666    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.9970    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.9531    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.0708    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -0.1786   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.0774    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.0520    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.9071    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.8323   -1.9367 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
  3  5  1  0
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  3  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇N₅

Average Molecular Weight

231.303

Monoisotopic Molecular Weight

231.148395567

IUPAC Name

N'-cyano-N''-(2-methylbutan-2-yl)-N-(pyridin-3-yl)guanidine

Traditional Name

N'-cyano-N''-(2-methylbutan-2-yl)-N-(pyridin-3-yl)guanidine

CAS Registry Number

Not Available

SMILES

CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1

InChI Identifier

InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)

InChI Key

HKZNADVVGXKQDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	2.17	ALOGPS
logP	1.79	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.58 m³·mol⁻¹	ChemAxon
Polarizability	25.15 Å³	ChemAxon
Number of Rings	1	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]+	155.193	30932474
DeepCCS	[M-H]-	152.835	30932474
DeepCCS	[M-2H]-	185.775	30932474
DeepCCS	[M+Na]+	161.286	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	156.8	32859911
AllCCS	[M+Na-2H]-	157.3	32859911
AllCCS	[M+HCOO]-	158.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1352 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1018.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	258.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	77.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.8 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	381.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	706.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.1 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	1035.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	400.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	375.7 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	60.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine	CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1	2619.8	Standard polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine	CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1	1911.5	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine	CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1	2363.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TMS,isomer #1	CCC(C)(C)N=C(NC1=CC=CN=C1)N(C#N)[Si](C)(C)C	2126.8	Semi standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TMS,isomer #1	CCC(C)(C)N=C(NC1=CC=CN=C1)N(C#N)[Si](C)(C)C	1950.2	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TMS,isomer #1	CCC(C)(C)N=C(NC1=CC=CN=C1)N(C#N)[Si](C)(C)C	3375.4	Standard polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TMS,isomer #2	CCC(C)(C)N=C(NC#N)N(C1=CC=CN=C1)[Si](C)(C)C	2025.2	Semi standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TMS,isomer #2	CCC(C)(C)N=C(NC#N)N(C1=CC=CN=C1)[Si](C)(C)C	1833.3	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TMS,isomer #2	CCC(C)(C)N=C(NC#N)N(C1=CC=CN=C1)[Si](C)(C)C	3154.0	Standard polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,2TMS,isomer #1	CCC(C)(C)N=C(N(C#N)[Si](C)(C)C)N(C1=CC=CN=C1)[Si](C)(C)C	1986.0	Semi standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,2TMS,isomer #1	CCC(C)(C)N=C(N(C#N)[Si](C)(C)C)N(C1=CC=CN=C1)[Si](C)(C)C	1961.9	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,2TMS,isomer #1	CCC(C)(C)N=C(N(C#N)[Si](C)(C)C)N(C1=CC=CN=C1)[Si](C)(C)C	2909.2	Standard polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TBDMS,isomer #1	CCC(C)(C)N=C(NC1=CC=CN=C1)N(C#N)[Si](C)(C)C(C)(C)C	2333.5	Semi standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TBDMS,isomer #1	CCC(C)(C)N=C(NC1=CC=CN=C1)N(C#N)[Si](C)(C)C(C)(C)C	2121.8	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TBDMS,isomer #1	CCC(C)(C)N=C(NC1=CC=CN=C1)N(C#N)[Si](C)(C)C(C)(C)C	3438.5	Standard polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TBDMS,isomer #2	CCC(C)(C)N=C(NC#N)N(C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2232.8	Semi standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TBDMS,isomer #2	CCC(C)(C)N=C(NC#N)N(C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2036.5	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,1TBDMS,isomer #2	CCC(C)(C)N=C(NC#N)N(C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3232.2	Standard polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,2TBDMS,isomer #1	CCC(C)(C)N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2393.5	Semi standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,2TBDMS,isomer #1	CCC(C)(C)N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2257.3	Standard non polar	33892256
N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine,2TBDMS,isomer #1	CCC(C)(C)N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3021.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9430000000-77041ac77cd4273f73eb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 35V, Negative-QTOF	splash10-0006-9230000000-4e96e5871619168b93ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 35V, Positive-QTOF	splash10-00dj-0900000000-2010e4719b27b4a71a0d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 10V, Positive-QTOF	splash10-001i-0090000000-7e21cb8388e23db692a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 20V, Positive-QTOF	splash10-0002-9310000000-94e489e3edc9b3b0b2c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 40V, Positive-QTOF	splash10-00kb-9100000000-2f0e49b8356437d7cf94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 10V, Negative-QTOF	splash10-001i-0090000000-f04dcb3d0196b4419e29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 20V, Negative-QTOF	splash10-0006-9300000000-1eb776465606675be056	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine 40V, Negative-QTOF	splash10-0006-9100000000-52f9b973124577b06b8c	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

39498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

43345

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 N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine (HMDB0247129)

MOL for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

3D MOL for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

3D SDF for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

3D-SDF for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

PDB for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

3D PDB for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

SMILES for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

INCHI for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

Structure for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

3D Structure for HMDB0247129 (N-Cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra