ChemFOnt: Showing chemical card for N-Acetyl-2,6-diethylaniline (CFc000013956)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:29 UTC

Chemfont ID

CFc000013956

Molecule Identification

Common Name

N-Acetyl-2,6-diethylaniline

Definition

Soil degradation produced of Alachlor DKW79-G.

Structure

MOL SDF PDB SMILES InChI

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 Molecular Weight

191.2695

Monoisotopic Molecular Weight

191.131014171

IUPAC Name

N-(2,6-diethylphenyl)acetamide

Traditional Name

2,6-diethylacetanilide

CAS Registry Number

16665-89-7

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

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032854)
Cell membrane (HMDB: HMDB0032854)

Source

Exogenous

Exogenous (HMDB: HMDB0032854)

Food

Food (HMDB: HMDB0032854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032854)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
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

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-2,6-diethylaniline (CFc000013956)

MOL for CFc000013956 (N-Acetyl-2,6-diethylaniline)

3D MOL for CFc000013956 (N-Acetyl-2,6-diethylaniline)

3D SDF for CFc000013956 (N-Acetyl-2,6-diethylaniline)

3D-SDF for CFc000013956 (N-Acetyl-2,6-diethylaniline)

PDB for CFc000013956 (N-Acetyl-2,6-diethylaniline)

3D PDB for CFc000013956 (N-Acetyl-2,6-diethylaniline)

SMILES for CFc000013956 (N-Acetyl-2,6-diethylaniline)

INCHI for CFc000013956 (N-Acetyl-2,6-diethylaniline)

Structure for CFc000013956 (N-Acetyl-2,6-diethylaniline)

3D Structure for CFc000013956 (N-Acetyl-2,6-diethylaniline)