ChemFOnt: Showing chemical card for N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide (CFc000013383)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:45 UTC

Chemfont ID

CFc000013383

Molecule Identification

Common Name

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide

Definition

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamate amide	Generator
(2E)-3-(3,4-Dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enimidate	HMDB

Chemical Formula

C₂₁H₂₅NO₅

Average Molecular Weight

371.4269

Monoisotopic Molecular Weight

371.173272915

IUPAC Name

(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

Traditional Name

(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

69444-90-2

SMILES

COC1=CC=C(\C=C\C(=O)NCCC2=CC(OC)=C(OC)C=C2)C=C1OC

InChI Identifier

InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+

InChI Key

OZNUPWACHHUIKC-JXMROGBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Membrane (HMDB: HMDB0032226)
Cell membrane (HMDB: HMDB0032226)

Source

Endogenous

Endogenous (HMDB: HMDB0032226)

Plant

Plant (HMDB: HMDB0032226)

Exogenous

Food

Food (HMDB: HMDB0032226)

Exogenous (HMDB: HMDB0032226)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	3.34	ALOGPS
logP	2.94	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105 m³·mol⁻¹	ChemAxon
Polarizability	41.23 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

External Links

HMDB ID

HMDB0032226

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009304

KNApSAcK ID

Not Available

Chemspider ID

894837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1042026

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide (CFc000013383)

MOL for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D MOL for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D SDF for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D-SDF for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

PDB for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D PDB for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

SMILES for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

INCHI for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

Structure for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D Structure for CFc000013383 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)