NP-MRD: Showing NP-Card for N,N-Diethylbenzeneacetamide (NP0084587)

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Record Information

Version

2.0

Created at

2022-04-29 05:17:14 UTC

Updated at

2022-04-29 05:17:14 UTC

NP-MRD ID

NP0084587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N,N-Diethylbenzeneacetamide

Description

N,N-Diethylbenzeneacetamide, also known as DEPA or N,N-diethyl phenylacetamide, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. N,N-Diethylbenzeneacetamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, N,N-Diethylbenzeneacetamide has been detected, but not quantified in, green vegetables. N,N-Diethylbenzeneacetamide is found in Lepidium sativum . This could make N,N-diethylbenzeneacetamide a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.9135   -2.4081    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.1509    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -0.2566    0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    0.7559   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    2.0411    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -0.3224    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.1736    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6287   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.4080   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.0612    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    0.8610    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -0.0065    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.6610   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.4650   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -2.3268   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -3.2405    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -2.7240    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -0.6446    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -1.4295    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.9906   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.3456   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    1.8238    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    2.8313   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    2.3103   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    1.6775   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    0.5084   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.7339    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    1.3407    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -0.1873    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.3442   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.9771   -1.9299 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

View in JSmol

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	MeSH

Chemical Formula

C₁₂H₁₇NO

Average Mass

191.2695 Da

Monoisotopic Mass

191.13101 Da

IUPAC Name

N,N-diethyl-2-phenylacetamide

Traditional Name

DEPA

CAS Registry Number

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lepidium sativum	Plant	KNApSAcK

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 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0032635

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010579

KNApSAcK ID

Not Available

Chemspider ID

16161

KEGG Compound ID

C10938

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

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N,N-Diethylbenzeneacetamide (NP0084587)

MOL for NP0084587 (N,N-Diethylbenzeneacetamide)

3D MOL for NP0084587 (N,N-Diethylbenzeneacetamide)

3D SDF for NP0084587 (N,N-Diethylbenzeneacetamide)

3D-SDF for NP0084587 (N,N-Diethylbenzeneacetamide)

PDB for NP0084587 (N,N-Diethylbenzeneacetamide)

3D PDB for NP0084587 (N,N-Diethylbenzeneacetamide)

SMILES for NP0084587 (N,N-Diethylbenzeneacetamide)

INCHI for NP0084587 (N,N-Diethylbenzeneacetamide)

Structure for NP0084587 (N,N-Diethylbenzeneacetamide)

3D Structure for NP0084587 (N,N-Diethylbenzeneacetamide)