NP-MRD: Showing NP-Card for N-Acetyl-2,6-diethylaniline (NP0336952)

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Record Information

Version

2.0

Created at

2024-09-11 08:34:28 UTC

Updated at

2024-09-11 08:34:28 UTC

NP-MRD ID

NP0336952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetyl-2,6-diethylaniline

Description

N-Acetyl-2,6-diethylaniline, also known as N-(2,6-diethylphenyl)-acetamide or 2',6'-diethyl-acetanilide, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. N-Acetyl-2,6-diethylaniline is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215462D          

 14 14  0  0  0  0            999 V2000
   -0.7143   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC=CC(CC)=C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-10-7-6-8-11(5-2)12(10)13-9(3)14/h6-8H,4-5H2,1-3H3,(H,13,14)

> <INCHI_KEY>
SNPZDXACCGIJNK-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.2695

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.16438427588458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-diethylphenyl)acetamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.126936292

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.562436089693271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7846317992267777

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
60.205400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylacetanilide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.333  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -2.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -3.467   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.331  -2.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.331  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.384   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.000   1.155   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.003  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.003  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.336   1.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.669   1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.336   3.467   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    7    9                                                  
CONECT    4    1   11                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7   10                                                       
CONECT    9    3   12                                                       
CONECT   10    8                                                            
CONECT   11    4                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
2',6'-Diethyl-acetanilide	HMDB
N-(2,6-Diethylphenyl)-acetamide	HMDB
N-(2,6-Diethylphenyl)acetamide	HMDB
N-(2,6-Diethylphenyl)ethanimidate	Generator

Chemical Formula

C₁₂H₁₇NO

Average Mass

191.2695 Da

Monoisotopic Mass

191.13101 Da

IUPAC Name

N-(2,6-diethylphenyl)acetamide

Traditional Name

2,6-diethylacetanilide

CAS Registry Number

Not Available

SMILES

CCC1=CC=CC(CC)=C1NC(C)=O

InChI Identifier

InChI=1S/C12H17NO/c1-4-10-7-6-8-11(5-2)12(10)13-9(3)14/h6-8H,4-5H2,1-3H3,(H,13,14)

InChI Key

SNPZDXACCGIJNK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.54	ALOGPS
logP	3.13	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.21 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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

HMDB0032854

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010831

KNApSAcK ID

Not Available

Chemspider ID

77142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Acetyl-2,6-diethylaniline (NP0336952)

MOL for NP0336952 (N-Acetyl-2,6-diethylaniline)

3D MOL for NP0336952 (N-Acetyl-2,6-diethylaniline)

3D SDF for NP0336952 (N-Acetyl-2,6-diethylaniline)

3D-SDF for NP0336952 (N-Acetyl-2,6-diethylaniline)

PDB for NP0336952 (N-Acetyl-2,6-diethylaniline)

3D PDB for NP0336952 (N-Acetyl-2,6-diethylaniline)

SMILES for NP0336952 (N-Acetyl-2,6-diethylaniline)

INCHI for NP0336952 (N-Acetyl-2,6-diethylaniline)

Structure for NP0336952 (N-Acetyl-2,6-diethylaniline)

3D Structure for NP0336952 (N-Acetyl-2,6-diethylaniline)