ChemFOnt: Showing chemical card for 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide (CFc000115895)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:43 UTC

Chemfont ID

CFc000115895

Molecule Identification

Common Name

3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide

Definition

3-(3,4-dimethoxyphenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2z)-3-(3,4-dimethoxyphenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyprop-2-enimidic acid. It is generated by EC.5.3.2. enzyme via a keto-enol-tautomerization-pattern1 reaction. This keto-enol-tautomerization-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₆

Average Molecular Weight

387.432

Monoisotopic Molecular Weight

387.168187529

IUPAC Name

3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide

Traditional Name

3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide

CAS Registry Number

None

SMILES

COC1=C(OC)C=C(CCNC(=O)C(=O)CC2=CC(OC)=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C21H25NO6/c1-25-17-7-5-14(12-19(17)27-3)9-10-22-21(24)16(23)11-15-6-8-18(26-2)20(13-15)28-4/h5-8,12-13H,9-11H2,1-4H3,(H,22,24)

InChI Key

YJUZBSMBCDXRHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Fatty amide
Fatty acyl
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135486)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.005 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.7	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	104.65 m³·mol⁻¹	ChemAxon
Polarizability	40.74 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

HMDB0135486

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092455

KNApSAcK ID

Not Available

Chemspider ID

74853862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839063

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide (CFc000115895)

MOL for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

3D MOL for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

3D SDF for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

3D-SDF for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

PDB for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

3D PDB for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

SMILES for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

INCHI for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

Structure for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)

3D Structure for CFc000115895 (3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopropanamide)