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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:36:44 UTC

Update Date

2021-09-26 22:52:12 UTC

HMDB ID

HMDB0244456

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Amino-2,5-diethoxyphenyl)benzamide

Description

N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid 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-2,5-diethoxyphenyl)benzenecarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-amino-2,5-diethoxyphenyl)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-2,5-diethoxyphenyl)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

HMDB0244456
     RDKit          3D
N-(4-Amino-2,5-diethoxyphenyl)benzamide
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.9218   -2.9995    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -2.3520   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.9930    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -0.0660    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.4726   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.4289   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -0.0259   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.0640    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.7526    1.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4798   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.5771    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -2.9285   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.1982   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -1.0862   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -0.7523   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.7606    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.6187    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    3.9892    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    4.5533    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    2.1488    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.2611    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    1.7412    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -2.3187   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.2082    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -3.9792   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.8593    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.5645   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.5084   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.2390    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.1678    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -3.7991    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -2.4519   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4881   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.1312   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    4.1211    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    4.5362   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    3.9314   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    4.4738    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    5.6081   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.1916    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.8634    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.9733    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 21  4  1  0
 15 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
M  END


  Mrv1652306031608582D          

 22 23  0  0  0  0            999 V2000
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    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
   -0.0000    3.3000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  4  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244456

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)

> <INCHI_KEY>
CNXZLZNEIYFZGU-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O3

> <MOLECULAR_WEIGHT>
300.358

> <EXACT_MASS>
300.147392512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.32347323073992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.3619347159999995

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.213919464872563

> <JCHEM_PKA_STRONGEST_BASIC>
3.104519830625542

> <JCHEM_POLAR_SURFACE_AREA>
77.07000000000001

> <JCHEM_REFRACTIVITY>
89.47060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244456
     RDKit          3D
N-(4-Amino-2,5-diethoxyphenyl)benzamide
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.9218   -2.9995    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -2.3520   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.9930    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -0.0660    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.4726   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.4289   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -0.0259   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.0640    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.7526    1.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4798   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.5771    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -2.9285   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.1982   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -1.0862   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -0.7523   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.7606    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.6187    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    3.9892    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    4.5533    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    2.1488    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.2611    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    1.7412    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -2.3187   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.2082    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -3.9792   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.8593    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.5645   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.5084   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.2390    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.1678    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -3.7991    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -2.4519   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4881   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.1312   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    4.1211    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    4.5362   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    3.9314   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    4.4738    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    5.6081   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.1916    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.8634    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.9733    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 21  4  1  0
 15 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   6.160   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   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334  17.710   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   21                                                       
CONECT    4    2   22                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10   13   16                                                       
CONECT   11   14   15                                                       
CONECT   12    8    9   17                                                  
CONECT   13   10   15   18                                                  
CONECT   14   11   16   19                                                  
CONECT   15   11   13   21                                                  
CONECT   16   10   14   22                                                  
CONECT   17   12   19   20                                                  
CONECT   18   13                                                            
CONECT   19   14   17                                                       
CONECT   20   17                                                            
CONECT   21    3   15                                                       
CONECT   22    4   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0244456
HETATM    1  C1  UNL     1      -4.922  -2.999   0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.549  -2.352  -0.047  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.692  -0.993   0.226  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.683  -0.066   0.216  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.403  -0.473  -0.087  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.333   0.429  -0.113  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.977  -0.026  -0.429  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.484  -1.064   0.127  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.723  -1.753   1.061  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.825  -1.480  -0.235  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.450  -2.577   0.307  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.733  -2.929  -0.077  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.419  -2.198  -1.005  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.806  -1.086  -1.565  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.526  -0.752  -1.169  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.567   1.761   0.171  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.512   2.619   0.135  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.465   3.989   0.393  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.869   4.553   0.245  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.855   2.149   0.471  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.915   1.261   0.498  1.00  0.00           C  
HETATM   22  N2  UNL     1      -4.232   1.741   0.820  1.00  0.00           N  
HETATM   23  H1  UNL     1      -5.720  -2.319  -0.280  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.160  -3.208   1.147  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.952  -3.979  -0.440  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.884  -2.859   0.709  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.085  -2.565  -1.027  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.158  -1.508  -0.319  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.209  -1.239   1.762  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.926  -3.168   1.041  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.228  -3.799   0.354  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.422  -2.452  -1.321  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.299  -0.488  -2.290  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.075   0.131  -1.632  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.175   4.121   1.457  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.266   4.536  -0.230  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.465   3.931  -0.462  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.393   4.474   1.223  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.842   5.608  -0.082  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.019   3.192   0.690  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.483   1.863   1.825  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.946   1.973   0.113  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   28
CONECT    6    7   16   16
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   29
CONECT   10   11   11   15
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   34
CONECT   16   17   20
CONECT   17   18
CONECT   18   19   35   36
CONECT   19   37   38   39
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   41   42
END

HMDB0244456
     RDKit          3D
N-(4-Amino-2,5-diethoxyphenyl)benzamide
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.9218   -2.9995    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -2.3520   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.9930    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -0.0660    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.4726   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.4289   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -0.0259   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.0640    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.7526    1.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4798   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.5771    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -2.9285   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.1982   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -1.0862   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -0.7523   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.7606    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.6187    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    3.9892    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    4.5533    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    2.1488    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.2611    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    1.7412    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -2.3187   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.2082    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -3.9792   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.8593    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.5645   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.5084   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.2390    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.1678    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -3.7991    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -2.4519   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4881   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.1312   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    4.1211    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    4.5362   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    3.9314   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    4.4738    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    5.6081   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.1916    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.8634    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.9733    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 21  4  1  0
 15 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Amino-2,5-diethoxyphenyl)benzenecarboximidate	Generator
Fast blue BB hexafluorophosphate	MeSH
Fast blue BB tetrachlorozincate (2:1)	MeSH
Fast blue BBN	MeSH
Echtblausalz	MeSH
Fast blue BB salt	MeSH
Fast blue 2b salt	MeSH

Chemical Formula

C₁₇H₂₀N₂O₃

Average Molecular Weight

300.358

Monoisotopic Molecular Weight

300.147392512

IUPAC Name

N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid

Traditional Name

N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N

InChI Identifier

InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)

InChI Key

CNXZLZNEIYFZGU-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
Phenoxy compound
Benzoyl
Phenol ether
Aniline or substituted anilines
Alkyl aryl ether
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ether
Carboxylic acid derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen 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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	3.36	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.47 m³·mol⁻¹	ChemAxon
Polarizability	33.32 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]+	167.751	30932474
DeepCCS	[M-H]-	165.393	30932474
DeepCCS	[M-2H]-	198.454	30932474
DeepCCS	[M+Na]+	173.844	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	174.1	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Amino-2,5-diethoxyphenyl)benzamide	CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N	3869.5	Standard polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide	CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N	2837.7	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide	CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N	2522.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #1	CCOC1=CC(N[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1	2675.7	Semi standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #1	CCOC1=CC(N[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1	2559.5	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #1	CCOC1=CC(N[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1	3243.5	Standard polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #2	CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1	2629.5	Semi standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #2	CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1	2558.3	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #2	CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1	3217.8	Standard polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TMS,isomer #1	CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1	2597.4	Semi standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TMS,isomer #1	CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1	2503.7	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TMS,isomer #1	CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1	3092.3	Standard polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #1	CCOC1=CC(N[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2992.3	Semi standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #1	CCOC1=CC(N[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2992.9	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #1	CCOC1=CC(N[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3435.9	Standard polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #2	CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1	3013.5	Semi standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #2	CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1	2968.3	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #2	CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1	3378.5	Standard polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TBDMS,isomer #1	CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3093.1	Semi standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TBDMS,isomer #1	CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3150.2	Standard non polar	33892256
N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TBDMS,isomer #1	CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3350.1	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-2,5-diethoxyphenyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0980000000-eb1543588c657a58ab14	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Positive-QTOF	splash10-0udi-0269000000-0d92205494f4645105c9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Positive-QTOF	splash10-0a4i-0971000000-9ed639be739a6c9a2cd1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Positive-QTOF	splash10-0ar1-3940000000-565a31f81b13220ef6ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Negative-QTOF	splash10-0002-0090000000-0048cfc53044922e1b73	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Negative-QTOF	splash10-00fs-1290000000-6ad823dfa4aafe864849	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Negative-QTOF	splash10-032c-2690000000-23eee5ce7996a209a925	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Positive-QTOF	splash10-0udi-0009000000-726c17f73ac5f55df34b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Positive-QTOF	splash10-0udi-0359000000-a83c1bbffc872a4b5220	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Positive-QTOF	splash10-004l-7790000000-9ef0d10b309f4121fdf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Negative-QTOF	splash10-0002-0090000000-1c68f7e4712b9ad8a1be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Negative-QTOF	splash10-0005-0090000000-7f9b032f019fc5258b55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Negative-QTOF	splash10-0f96-1290000000-e9d83c0d77f1d9e11eab	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

60456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-2,5-diethoxyphenyl)benzamide (HMDB0244456)

MOL for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

3D MOL for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

3D SDF for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

3D-SDF for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

PDB for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

3D PDB for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

SMILES for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

INCHI for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

Structure for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

3D Structure for HMDB0244456 (N-(4-Amino-2,5-diethoxyphenyl)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra