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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:54 UTC

Update Date

2023-02-21 17:22:33 UTC

HMDB ID

HMDB0032635

Secondary Accession Numbers

HMDB32635

Metabolite Identification

Common Name

N,N-Diethylbenzeneacetamide

Description

N,N-Diethylbenzeneacetamide, also known as N,N-diethylphenylacetamide or DEPA, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on N,N-Diethylbenzeneacetamide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032635
     RDKit          3D
N,N-Diethylbenzeneacetamide
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6587   -2.4634   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -1.4801    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -0.3862    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.7487   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    1.7581    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -0.3957    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -1.3777    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    0.7135   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.5716    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0234    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.8289    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.2012    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -0.2546   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.0563   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -3.4421   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.1019   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.5845   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.0639    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.9616    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.2336   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.4345   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.5244    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    2.7652   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    1.6234    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.6443    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.9304   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5113    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    1.1901    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    0.0515    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -0.7580   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.4282   -1.7606 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

HMDB0032635
     RDKit          3D
N,N-Diethylbenzeneacetamide
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6587   -2.4634   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -1.4801    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -0.3862    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.7487   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    1.7581    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -0.3957    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -1.3777    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    0.7135   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.5716    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0234    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.8289    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.2012    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -0.2546   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.0563   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -3.4421   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.1019   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.5845   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.0639    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.9616    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.2336   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.4345   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.5244    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    2.7652   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    1.6234    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.6443    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.9304   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5113    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    1.1901    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    0.0515    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -0.7580   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.4282   -1.7606 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   13                                                       
CONECT    4    2   13                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10   11   12                                                       
CONECT   11    8    9   10                                                  
CONECT   12   10   13   14                                                  
CONECT   13    3    4   12                                                  
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032635
HETATM    1  C1  UNL     1      -2.659  -2.463  -0.691  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.604  -1.480   0.459  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.735  -0.386   0.034  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.342   0.749  -0.645  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.740   1.758   0.390  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.345  -0.396   0.261  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.153  -1.378   0.848  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.475   0.713  -0.183  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.916   0.572   0.124  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.504   1.023   1.282  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.853   0.829   1.446  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.631   0.201   0.496  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.050  -0.255  -0.667  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.698  -0.056  -0.825  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.991  -3.442  -0.249  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.400  -2.102  -1.436  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.682  -2.584  -1.197  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.601  -1.064   0.641  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.208  -1.962   1.392  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.610   1.234  -1.323  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.186   0.434  -1.291  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.781   1.524   0.703  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.647   2.765  -0.049  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.081   1.623   1.276  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.125   1.644   0.339  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.402   0.930  -1.289  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.867   1.511   2.007  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.315   1.190   2.368  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.711   0.051   0.639  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.655  -0.758  -1.437  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.255  -0.428  -1.761  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    6
CONECT    4    5   20   21
CONECT    5   22   23   24
CONECT    6    7    7    8
CONECT    8    9   25   26
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
END

HMDB0032635
     RDKit          3D
N,N-Diethylbenzeneacetamide
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6587   -2.4634   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -1.4801    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -0.3862    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.7487   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    1.7581    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -0.3957    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -1.3777    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    0.7135   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.5716    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0234    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.8289    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.2012    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -0.2546   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.0563   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -3.4421   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.1019   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.5845   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.0639    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.9616    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.2336   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.4345   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.5244    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    2.7652   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    1.6234    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.6443    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.9304   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5113    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    1.1901    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    0.0515    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -0.7580   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.4282   -1.7606 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DEPA	Kegg
Benzeneacetamide, N,N-diethyl- (9ci)	HMDB
N,N-Diethyl phenylacetamide	HMDB
N,N-Diethyl-2-phenyl-acetamide	HMDB
N,N-Diethyl-2-phenylacetamide	HMDB
N,N-Diethyl-benzeneacetamide	HMDB
N,N-Diethylbenzeneacetamide, 9ci	HMDB
N,N-Diethylphenylacetamide	HMDB
NN-Diethyl-benzeneacetamide	HMDB
Phenyl-N, N-diethylacetamide	HMDB
Phenyl-N,N-diethylacetamide	HMDB
Diethyl phenyl acetamide	HMDB

Chemical Formula

C₁₂H₁₇NO

Average Molecular Weight

191.2695

Monoisotopic Molecular Weight

191.131014171

IUPAC Name

N,N-diethyl-2-phenylacetamide

Traditional Name

DEPA

CAS Registry Number

2431-96-1

SMILES

CCN(CC)C(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChI Key

UXDAWVUDZLBBAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
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
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetamides (CHEBI:27643 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032635)
Cytoplasm (HMDB: HMDB0032635)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032635)

Source

Endogenous

Endogenous (HMDB: HMDB0032635)

Plant

Plant (HMDB: HMDB0032635)

Exogenous

Food

Food (HMDB: HMDB0032635)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0032635)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	86 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.40	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.15 g/L	ALOGPS
logP	2.01	ALOGPS
logP	1.97	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-1.7	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	4	ChemAxon
Refractivity	58.48 m³·mol⁻¹	ChemAxon
Polarizability	22.11 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	145.692	31661259
DarkChem	[M-H]-	142.594	31661259
DeepCCS	[M+H]+	141.766	30932474
DeepCCS	[M-H]-	139.175	30932474
DeepCCS	[M-2H]-	174.996	30932474
DeepCCS	[M+Na]+	150.534	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	138.9	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Diethylbenzeneacetamide	CCN(CC)C(=O)CC1=CC=CC=C1	2426.5	Standard polar	33892256
N,N-Diethylbenzeneacetamide	CCN(CC)C(=O)CC1=CC=CC=C1	1602.8	Standard non polar	33892256
N,N-Diethylbenzeneacetamide	CCN(CC)C(=O)CC1=CC=CC=C1	1663.8	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 - N,N-Diethylbenzeneacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-2dba1a3e0a4b8076ef94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diethylbenzeneacetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-qTof , Positive-QTOF	splash10-0006-3923300011-afec0486fdd9d8a69283	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF	splash10-0006-0900000000-9d694b7750da7dd40791	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF	splash10-0006-2900000000-4d9c6ad71c6ddd203611	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF	splash10-0006-9100000000-9d09f245dc46c5d0e26d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF	splash10-0006-9000000000-3f209cd77a0444eec8d1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF	splash10-0006-9000000000-e154c22821fd0056a97c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide , positive-QTOF	splash10-0006-3923300011-afec0486fdd9d8a69283	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Positive-QTOF	splash10-0006-2900000000-5ec9caad3edd56a566a4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Positive-QTOF	splash10-006x-7900000000-88757f2d280019f5da30	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Positive-QTOF	splash10-0006-9100000000-174adbe61cffa4d6e6e0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Negative-QTOF	splash10-0006-0900000000-c28ee9301e6d92df9811	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Negative-QTOF	splash10-006x-6900000000-144d15398fdd278aeacc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Negative-QTOF	splash10-0006-9200000000-782c5bd848825aedec07	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Negative-QTOF	splash10-0006-3900000000-79c0a9a27d1188a614bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Negative-QTOF	splash10-0006-9300000000-c958e085730ba642bc39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Negative-QTOF	splash10-0006-9200000000-92363fcec4486a04b206	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Positive-QTOF	splash10-0006-2900000000-2e30c669d63057e61749	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Positive-QTOF	splash10-006x-9100000000-dc46a25235daa0c54588	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Positive-QTOF	splash10-0006-9100000000-1881a5624d0e9d641083	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17076

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N,N-Diethylbenzeneacetamide (HMDB0032635)

MOL for HMDB0032635 (N,N-Diethylbenzeneacetamide)

3D MOL for HMDB0032635 (N,N-Diethylbenzeneacetamide)

3D SDF for HMDB0032635 (N,N-Diethylbenzeneacetamide)

3D-SDF for HMDB0032635 (N,N-Diethylbenzeneacetamide)

PDB for HMDB0032635 (N,N-Diethylbenzeneacetamide)

3D PDB for HMDB0032635 (N,N-Diethylbenzeneacetamide)

SMILES for HMDB0032635 (N,N-Diethylbenzeneacetamide)

INCHI for HMDB0032635 (N,N-Diethylbenzeneacetamide)

Structure for HMDB0032635 (N,N-Diethylbenzeneacetamide)

3D Structure for HMDB0032635 (N,N-Diethylbenzeneacetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra