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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:45:11 UTC

Update Date

2021-09-26 22:57:33 UTC

HMDB ID

HMDB0247695

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Amino-5-methoxy-2-methylphenyl)benzamide

Description

N-(4-Amino-5-methoxy-2-methylphenyl)benzamide, also known as fast violet b trichlorozincate, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on N-(4-Amino-5-methoxy-2-methylphenyl)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-amino-5-methoxy-2-methylphenyl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 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

HMDB0247695
     RDKit          3D
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.1575    1.0131   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    0.3745   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.0701   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.0971   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.3392    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.1555    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.4468   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.9465   -1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.5465   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.8003   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.9083   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    0.7689    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.5193    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.4100    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9753    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -1.4630    2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.1447    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.7044    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.8798    0.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    1.8873   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.3489   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    1.3878   -3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.6003   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.5360    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.9141   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.1068   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    0.8564    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.4056    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.2170    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.6209    3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -2.1113    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.0368    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.6422    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.5436    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -1.3328   -0.3257 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 19 35  1  0
M  END

  Mrv1652309112102452D          

 19 20  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247695

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18)

> <INCHI_KEY>
VENDXQNWODZJGB-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O2

> <MOLECULAR_WEIGHT>
256.305

> <EXACT_MASS>
256.121177763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.14072431861614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-5-methoxy-2-methylphenyl)benzamide

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5919547913333343

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.47604778864386

> <JCHEM_PKA_STRONGEST_BASIC>
4.103360635578931

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
77.7963

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-5-methoxy-2-methylphenyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247695
     RDKit          3D
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.1575    1.0131   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    0.3745   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.0701   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.0971   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.3392    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.1555    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.4468   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.9465   -1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.5465   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.8003   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.9083   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    0.7689    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.5193    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.4100    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9753    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -1.4630    2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.1447    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.7044    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.8798    0.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    1.8873   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.3489   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    1.3878   -3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.6003   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.5360    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.9141   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.1068   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    0.8564    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.4056    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.2170    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.6209    3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -2.1113    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.0368    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.6422    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.5436    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -1.3328   -0.3257 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 19 35  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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    5   18                                                       
CONECT   18   17                                                            
CONECT   19    4                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0247695
HETATM    1  C1  UNL     1      -3.158   1.013  -2.727  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.827   0.374  -1.657  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.058  -0.070  -0.589  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.672   0.097  -0.553  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.897  -0.339   0.500  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.493  -0.155   0.506  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.309   0.447  -0.456  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.898   0.946  -1.544  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.766   0.546  -0.264  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.603   0.800  -1.354  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.970   0.908  -1.224  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.581   0.769   0.005  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.769   0.519   1.085  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.386   0.410   0.954  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.489  -0.975   1.585  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.679  -1.463   2.747  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.849  -1.145   1.560  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.620  -0.704   0.501  1.00  0.00           C  
HETATM   19  N2  UNL     1      -5.026  -0.880   0.475  1.00  0.00           N  
HETATM   20  H1  UNL     1      -2.614   1.887  -2.271  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.374   0.349  -3.129  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.852   1.388  -3.496  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.273   0.600  -1.430  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.999  -0.536   1.370  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.154   0.914  -2.329  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.619   1.107  -2.080  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.657   0.856   0.092  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.218   0.406   2.059  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.766   0.217   1.823  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.246  -0.621   3.287  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.144  -2.111   2.341  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.309  -2.037   3.455  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.306  -1.642   2.411  1.00  0.00           H  
HETATM   34  H15 UNL     1      -5.581  -0.544   1.281  1.00  0.00           H  
HETATM   35  H16 UNL     1      -5.503  -1.333  -0.326  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   23
CONECT    5    6   15   15
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   29
CONECT   15   16   17
CONECT   16   30   31   32
CONECT   17   18   18   33
CONECT   18   19
CONECT   19   34   35
END

HMDB0247695
     RDKit          3D
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.1575    1.0131   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    0.3745   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.0701   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.0971   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.3392    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.1555    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.4468   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.9465   -1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.5465   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.8003   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.9083   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    0.7689    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.5193    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.4100    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9753    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -1.4630    2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.1447    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.7044    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.8798    0.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    1.8873   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.3489   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    1.3878   -3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.6003   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.5360    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.9141   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.1068   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    0.8564    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.4056    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.2170    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.6209    3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -2.1113    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.0368    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.6422    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.5436    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -1.3328   -0.3257 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fast violet b trichlorozincate	HMDB
Fast violet b	HMDB
Fast violet b chloride	HMDB
Fast violet b tetrachlorozincate	HMDB

Chemical Formula

C₁₅H₁₆N₂O₂

Average Molecular Weight

256.305

Monoisotopic Molecular Weight

256.121177763

IUPAC Name

N-(4-amino-5-methoxy-2-methylphenyl)benzamide

Traditional Name

N-(4-amino-5-methoxy-2-methylphenyl)benzamide

CAS Registry Number

Not Available

SMILES

COC1=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18)

InChI Key

VENDXQNWODZJGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzamide
Benzoic acid or derivatives
Aminophenyl ether
Diaminotoluene
Methoxyaniline
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Aniline or substituted anilines
Aminotoluene
Methoxybenzene
Toluene
Alkyl aryl ether
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.95	ALOGPS
logP	2.59	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.8 m³·mol⁻¹	ChemAxon
Polarizability	28.14 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]+	169.581	30932474
DeepCCS	[M-H]-	167.223	30932474
DeepCCS	[M-2H]-	200.11	30932474
DeepCCS	[M+Na]+	175.674	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	156.4	32859911
AllCCS	[M+NH4]+	163.6	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	163.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide	COC1=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1	3634.4	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide	COC1=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1	2586.8	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide	COC1=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1	2581.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #1	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C	2586.1	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #1	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C	2504.4	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #1	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C	3056.9	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #2	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N	2292.1	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #2	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N	2432.0	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #2	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N	3135.8	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N[Si](C)(C)C	2403.6	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N[Si](C)(C)C	2485.3	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N[Si](C)(C)C	2821.2	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #2	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2507.2	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #2	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2498.4	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #2	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2935.3	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2346.0	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2477.1	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2721.3	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #1	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C(C)(C)C	2802.7	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #1	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C(C)(C)C	2695.4	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #1	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C(C)(C)C	3172.5	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #2	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N	2582.9	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #2	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N	2646.4	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #2	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N	3214.2	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N[Si](C)(C)C(C)(C)C	2869.8	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N[Si](C)(C)C(C)(C)C	2873.8	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N[Si](C)(C)C(C)(C)C	3062.0	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #2	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2990.8	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #2	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.3	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #2	COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.8	Standard polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TBDMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.7	Semi standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TBDMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.0	Standard non polar	33892256
N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TBDMS,isomer #1	COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0920000000-6a081952b75444407cf4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 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 - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 10V, Positive-QTOF	splash10-0a4i-0190000000-b8c78cf13892587c68bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 20V, Positive-QTOF	splash10-0a4i-1970000000-0f1b58e1b3cb8e65d819	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 40V, Positive-QTOF	splash10-0fb9-9400000000-52ac50da9c33e24bb637	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 10V, Negative-QTOF	splash10-0a4i-0090000000-953760d2f9a07c723f46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 20V, Negative-QTOF	splash10-052r-3290000000-751ee499cc337b219a54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 40V, Negative-QTOF	splash10-004i-9600000000-e46667c2ea92fe62efd2	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

60194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66830

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-(4-Amino-5-methoxy-2-methylphenyl)benzamide (HMDB0247695)

MOL for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

3D MOL for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

3D SDF for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

3D-SDF for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

PDB for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

3D PDB for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

SMILES for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

INCHI for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

Structure for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

3D Structure for HMDB0247695 (N-(4-Amino-5-methoxy-2-methylphenyl)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra