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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:25 UTC

Update Date

2021-09-26 23:00:27 UTC

HMDB ID

HMDB0249512

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-

Description

3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, 3,4-dichloro-n-methyl-n-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 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

HMDB0249512
     RDKit          3D
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.8659   -0.3414    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.4258    0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.3777   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    1.1203   -1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.3106   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -1.0894    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -1.7396    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -1.6091   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   -2.3854   -0.9440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.8331   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.6490   -3.2311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -0.2067   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.2899   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.4186    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    3.3466    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.6427    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.1247    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.7889   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.4704   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.6646   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -2.7814   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.0318   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1949   -1.2567    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -2.3489    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.3897   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.7782   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.0197    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    3.0330    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    3.9503   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    4.0817    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    2.9671    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    2.8193    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    0.9581    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.5919    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    1.4803   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -1.9305   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -1.7670    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -3.6389   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -3.0451   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0545    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -2.5491   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.6577   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.0880   -0.9120 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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 23 47  1  0
M  END


  Mrv1652309112106012D          

 23 25  0  0  0  0            999 V2000
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7512   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4656   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6091    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0380   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -1.8348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249512

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3

> <INCHI_KEY>
JUBNVWGVNWIXMB-UHFFFAOYSA-N

> <FORMULA>
C18H24Cl2N2O

> <MOLECULAR_WEIGHT>
355.3

> <EXACT_MASS>
354.1265688

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42780757709717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.3182385199999995

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.412798244559333

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
96.1829

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249512
     RDKit          3D
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.8659   -0.3414    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.4258    0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.3777   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    1.1203   -1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.3106   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -1.0894    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -1.7396    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -1.6091   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   -2.3854   -0.9440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.8331   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.6490   -3.2311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -0.2067   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.2899   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.4186    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    3.3466    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.6427    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.1247    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.7889   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.4704   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.6646   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -2.7814   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.0318   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -0.6633   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.0072    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.2617    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2962   -2.3489    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8897    0.0880   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  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       9.137  -2.655   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.137  -1.115   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.803  -0.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803   1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   1.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  -0.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469  -1.115   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.469  -2.655   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.715  -3.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.239  -5.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.699  -5.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.223  -3.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.470  -0.345   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.470   1.195   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.804  -1.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.138  -0.345   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.471  -1.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.471  -2.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.138  -3.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.804  -2.655   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      15.805  -3.425   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      15.805  -0.345   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0249512
HETATM    1  C1  UNL     1       0.866  -0.341   1.572  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.820   0.426   0.371  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.901   0.378  -0.520  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.700   1.120  -1.583  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.157  -0.311  -0.501  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.681  -1.089   0.488  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.924  -1.740   0.390  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.668  -1.609  -0.732  1.00  0.00           C  
HETATM    9 CL1  UNL     1       7.232  -2.385  -0.944  1.00  0.00          CL  
HETATM   10  C7  UNL     1       5.183  -0.833  -1.759  1.00  0.00           C  
HETATM   11 CL2  UNL     1       6.139  -0.649  -3.231  1.00  0.00          CL  
HETATM   12  C8  UNL     1       3.969  -0.207  -1.644  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.267   1.290  -0.002  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.282   2.419   1.016  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.457   3.347   0.825  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.779   2.643   0.999  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.532   1.125   1.041  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.636   0.789  -0.148  1.00  0.00           C  
HETATM   19  N2  UNL     1      -1.859  -0.470  -0.713  1.00  0.00           N  
HETATM   20  C15 UNL     1      -1.434  -1.665  -0.147  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.321  -2.781  -0.740  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.632  -2.032  -0.860  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.168  -0.663  -1.281  1.00  0.00           C  
HETATM   24  H1  UNL     1       1.612  -0.007   2.303  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.088  -0.262   2.172  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.017  -1.399   1.334  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.195  -1.257   1.420  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.296  -2.349   1.204  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.656   0.390  -2.505  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.024   1.778  -0.973  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.349   2.020   2.051  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.629   3.033   0.979  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.394   3.950  -0.100  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.389   4.082   1.673  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.341   2.967   1.886  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.405   2.819   0.104  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.090   0.958   2.013  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.474   0.592   0.992  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.093   1.480  -0.947  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.415  -1.931  -0.507  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.551  -1.767   0.950  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.364  -3.639  -0.067  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.954  -3.045  -1.761  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.121  -2.055   0.111  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.233  -2.549  -1.637  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.151  -0.658  -2.396  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.890   0.088  -0.912  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   13
CONECT    3    4    4    5
CONECT    5    6    6   12
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   29
CONECT   13   14   18   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39
CONECT   19   20   23
CONECT   20   21   40   41
CONECT   21   22   42   43
CONECT   22   23   44   45
CONECT   23   46   47
END

HMDB0249512
     RDKit          3D
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.8659   -0.3414    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.4258    0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.3777   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    1.1203   -1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.3106   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -1.0894    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -1.7396    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -1.6091   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   -2.3854   -0.9440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.8331   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.6490   -3.2311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -0.2067   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.2899   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.4186    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    3.3466    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.6427    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.1247    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.7889   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.4704   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.6646   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -2.7814   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.0318   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -0.6633   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.0072    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.2617    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -1.3993    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.2567    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -2.3489    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.3897   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.7782   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.0197    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    3.0330    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    3.9503   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    4.0817    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    2.9671    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    2.8193    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    0.9581    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.5919    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    1.4803   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -1.9305   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -1.7670    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -3.6389   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -3.0451   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0545    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -2.5491   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.6577   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.0880   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  5  1  0
 18 13  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄Cl₂N₂O

Average Molecular Weight

355.3

Monoisotopic Molecular Weight

354.1265688

IUPAC Name

3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide

Traditional Name

3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide

CAS Registry Number

Not Available

SMILES

CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3

InChI Key

JUBNVWGVNWIXMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzamide
Benzoyl
1,2-dichlorobenzene
Chlorobenzene
Cyclohexylamine
Halobenzene
Aryl chloride
Aryl halide
N-alkylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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)

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	4.44	ALOGPS
logP	4.32	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.18 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.692	30932474
DeepCCS	[M-H]-	182.334	30932474
DeepCCS	[M-2H]-	215.22	30932474
DeepCCS	[M+Na]+	190.785	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.3	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-	CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1	3550.2	Standard polar	33892256
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-	CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1	2719.4	Standard non polar	33892256
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-	CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1	2779.0	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 - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2923000000-541176fef184d2c3d4b4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 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 - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 10V, Positive-QTOF	splash10-0a4i-0119000000-969c66d285fc23c299a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 20V, Positive-QTOF	splash10-0a4i-1329000000-8b677cba196ee02cc0a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 40V, Positive-QTOF	splash10-00e9-9520000000-aa7ceac999b9eacce977	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 10V, Negative-QTOF	splash10-0udi-0009000000-9bf4c04071d842c70205	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 20V, Negative-QTOF	splash10-0udi-0139000000-3765a0cb4907a83a8102	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 40V, Negative-QTOF	splash10-0udi-3139000000-e3a00e66b3ea2da9a750	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

3190141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3970042

PDB ID

Not Available

ChEBI ID

103982

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 Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- (HMDB0249512)

MOL for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

3D MOL for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

3D SDF for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

3D-SDF for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

PDB for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

3D PDB for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

SMILES for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

INCHI for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

Structure for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

3D Structure for HMDB0249512 (Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra