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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:35:59 UTC

Update Date

2021-09-26 22:55:45 UTC

HMDB ID

HMDB0246583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Tert-butyl-N-methyl-N-phenylbenzamide

Description

4-Tert-butyl-N-methyl-N-phenylbenzamide, also known as endopeptidase 24.11 or enkephalinase, 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 4-Tert-butyl-N-methyl-N-phenylbenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-tert-butyl-n-methyl-n-phenylbenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Tert-butyl-N-methyl-N-phenylbenzamide 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

HMDB0246583
     RDKit          3D
4-Tert-butyl-N-methyl-N-phenylbenzamide
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3712    0.6381    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.2032    0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.1318   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.5986   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.0694    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.4643    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.4662    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.0669    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -0.0940    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.5745    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -1.5051    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    0.6197   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.5997   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.6096   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.0795    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.7648    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.8811    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -0.1162   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    0.7337   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    0.8213   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.6822    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.6055    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.0098    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.9021    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.8930    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    0.5745    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.6162    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.0485    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -1.6061    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -2.1354    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -1.8599   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.2761   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    1.7141   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.4333   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.0273   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.0387   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.3628    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -1.5412    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   -0.1834   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    1.3473   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.4888   -1.2398 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
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  5  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
M  END

  Mrv1652309112101362D          

 20 21  0  0  0  0            999 V2000
    1.4289   -0.8250    0.0000 C   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
    0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246583

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO/c1-18(2,3)15-12-10-14(11-13-15)17(20)19(4)16-8-6-5-7-9-16/h5-13H,1-4H3

> <INCHI_KEY>
HIYAQBUTHPUUSV-UHFFFAOYSA-N

> <FORMULA>
C18H21NO

> <MOLECULAR_WEIGHT>
267.372

> <EXACT_MASS>
267.1623143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.549545382054994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-N-methyl-N-phenylbenzamide

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.474252961

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.273633803128513

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
83.37330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-N-methyl-N-phenylbenzamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246583
     RDKit          3D
4-Tert-butyl-N-methyl-N-phenylbenzamide
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3712    0.6381    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.2032    0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.1318   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.5986   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.0694    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.4643    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.4662    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.0669    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -0.0940    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.5745    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -1.5051    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    0.6197   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.5997   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.6096   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.0795    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.7648    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.8811    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -0.1162   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    0.7337   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    0.8213   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.6822    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.6055    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.0098    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.9021    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.8930    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    0.5745    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.6162    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.0485    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -1.6061    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -2.1354    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -1.8599   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.2761   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    1.7141   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.4333   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.0273   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.0387   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.3628    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -1.5412    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   -0.1834   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    1.3473   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.4888   -1.2398 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
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  5  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  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  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0246583
HETATM    1  C1  UNL     1       2.371   0.638   2.138  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.531   0.203   0.789  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.517  -0.132  -0.089  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.955  -0.599  -1.233  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.081  -0.069   0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.605   0.464   1.073  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.006   0.466   1.109  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.729  -0.067   0.077  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.213  -0.094   0.059  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.722   0.574   1.328  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.729  -1.505   0.066  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.681   0.620  -1.174  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.037  -0.600  -0.987  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.675  -0.610  -1.036  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.896   0.079   0.304  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.807  -0.765   0.895  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.113  -0.881   0.432  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.491  -0.116  -0.660  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.608   0.734  -1.271  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.315   0.821  -0.779  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.020   1.682   2.183  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.383   0.606   2.683  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.751   0.010   2.784  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.075   0.902   1.889  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.495   0.893   1.958  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.843   0.575   1.322  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.329   1.616   1.331  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.330   0.048   2.214  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.665  -1.606   0.656  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.931  -2.135   0.535  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.883  -1.860  -0.986  1.00  0.00           H  
HETATM   32  H12 UNL     1      -5.700   0.276  -1.489  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.671   1.714  -0.938  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.000   0.433  -2.033  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.584  -1.027  -1.819  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.182  -1.039  -1.896  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.500  -1.363   1.752  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.831  -1.541   0.894  1.00  0.00           H  
HETATM   39  H19 UNL     1       7.490  -0.183  -1.044  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.846   1.347  -2.116  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.579   1.489  -1.240  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   15
CONECT    3    4    4    5
CONECT    5    6    6   14
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   13
CONECT    9   10   11   12
CONECT   10   26   27   28
CONECT   11   29   30   31
CONECT   12   32   33   34
CONECT   13   14   14   35
CONECT   14   36
CONECT   15   16   16   20
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   41
END

HMDB0246583
     RDKit          3D
4-Tert-butyl-N-methyl-N-phenylbenzamide
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3712    0.6381    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.2032    0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.1318   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.5986   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.0694    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.4643    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.4662    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.0669    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -0.0940    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.5745    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -1.5051    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    0.6197   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.5997   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.6096   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.0795    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.7648    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.8811    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -0.1162   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    0.7337   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    0.8213   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.6822    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.6055    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.0098    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.9021    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.8930    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    0.5745    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.6162    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.0485    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -1.6061    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -2.1354    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -1.8599   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.2761   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    1.7141   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.4333   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.0273   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.0387   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.3628    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -1.5412    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   -0.1834   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    1.3473   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.4888   -1.2398 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
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  5  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antigen, CD10	HMDB
Antigens, CD10	HMDB
Antigens, leukemia, common acute lymphoblastic	HMDB
Atriopeptidase	HMDB
CALLA antigen	HMDB
CD10 Antigen	HMDB
CD10 Antigens	HMDB
Carboxypeptidase, enkephalin dipeptidyl	HMDB
Common acute lymphoblastic leukemia antigens	HMDB
Dipeptidyl carboxypeptidase, enkephalin	HMDB
Endopeptidase 24.11	HMDB
Endopeptidase 24.11, neutral	HMDB
Endopeptidase, neutral	HMDB
Endopeptidase-24.11	HMDB
Enkephalin dipeptidyl carboxypeptidase	HMDB
Enkephalinase	HMDB
Enkephalinase 24.11	HMDB
Enkephalinase-24.11	HMDB
Enzyme, ygg-forming	HMDB
Kidney brush border neutral proteinase	HMDB
Kidney-brush-border neutral proteinase	HMDB
Membrane metallo endopeptidase	HMDB
Membrane metallo-endopeptidase	HMDB
Metallo-endopeptidase, membrane	HMDB
Metalloendopeptidase, thermolysin-like	HMDB
Neprilysin	HMDB
Neutral endopeptidase	HMDB
Neutral endopeptidase 24.11	HMDB
Neutral proteinase, kidney-brush-border	HMDB
Thermolysin like metalloendopeptidase	HMDB
Thermolysin-like metalloendopeptidase	HMDB
YGG forming enzyme	HMDB
YGG-forming enzyme	HMDB

Chemical Formula

C₁₈H₂₁NO

Average Molecular Weight

267.372

Monoisotopic Molecular Weight

267.1623143

IUPAC Name

4-tert-butyl-N-methyl-N-phenylbenzamide

Traditional Name

4-tert-butyl-N-methyl-N-phenylbenzamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H21NO/c1-18(2,3)15-12-10-14(11-13-15)17(20)19(4)16-8-6-5-7-9-16/h5-13H,1-4H3

InChI Key

HIYAQBUTHPUUSV-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
Phenylpropane
Benzoic acid or derivatives
Benzamide
Benzoyl
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	4.08	ALOGPS
logP	4.47	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.37 m³·mol⁻¹	ChemAxon
Polarizability	31.55 Å³	ChemAxon
Number of Rings	2	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]+	168.04	30932474
DeepCCS	[M-H]-	165.683	30932474
DeepCCS	[M-2H]-	198.684	30932474
DeepCCS	[M+Na]+	174.134	30932474
AllCCS	[M+H]+	163.1	32859911
AllCCS	[M+H-H2O]+	159.5	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.5	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Tert-butyl-N-methyl-N-phenylbenzamide	CN(C(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=CC=C1	2782.8	Standard polar	33892256
4-Tert-butyl-N-methyl-N-phenylbenzamide	CN(C(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=CC=C1	2153.3	Standard non polar	33892256
4-Tert-butyl-N-methyl-N-phenylbenzamide	CN(C(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=CC=C1	2162.6	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 - 4-Tert-butyl-N-methyl-N-phenylbenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r29-6930000000-7bb479aa846ad311d031	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Tert-butyl-N-methyl-N-phenylbenzamide 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 - 4-Tert-butyl-N-methyl-N-phenylbenzamide 10V, Positive-QTOF	splash10-03di-0910000000-bc3fab7bd67c07e9c965	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-methyl-N-phenylbenzamide 20V, Positive-QTOF	splash10-0aor-5950000000-8524255975aa4fa8e3fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-methyl-N-phenylbenzamide 40V, Positive-QTOF	splash10-0690-6910000000-4cc40deefa354ea52fc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-methyl-N-phenylbenzamide 10V, Negative-QTOF	splash10-014i-0090000000-b070f0aba1afea6f0571	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-methyl-N-phenylbenzamide 20V, Negative-QTOF	splash10-014i-0190000000-b2140a4437d08aef071d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-methyl-N-phenylbenzamide 40V, Negative-QTOF	splash10-03xr-0490000000-1cdf1ff560b0c51f3483	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

137027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155557

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 4-Tert-butyl-N-methyl-N-phenylbenzamide (HMDB0246583)

MOL for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

3D MOL for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

3D SDF for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

3D-SDF for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

PDB for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

3D PDB for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

SMILES for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

INCHI for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

Structure for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

3D Structure for HMDB0246583 (4-Tert-butyl-N-methyl-N-phenylbenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra