ChemFOnt: Showing chemical card for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid (CFc000115892)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:42 UTC

Chemfont ID

CFc000115892

Molecule Identification

Common Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid

Definition

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dimethoxyphenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]propanimidic acid. It is generated by cyp2c8, cyp2c9, cyp2d6, and cyp3a4 enzymes via an o-aryl-dealkylation-adjacent-to-substituted-carbon reaction. This o-aryl-dealkylation-adjacent-to-substituted-carbon occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidate	Generator

Chemical Formula

C₂₀H₂₅NO₅

Average Molecular Weight

359.422

Monoisotopic Molecular Weight

359.173272909

IUPAC Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid

Traditional Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid

CAS Registry Number

None

SMILES

COC1=C(OC)C=C(CCN=C(O)CCC2=CC(OC)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C20H25NO5/c1-24-17-8-5-15(13-19(17)26-3)10-11-21-20(23)9-6-14-4-7-16(22)18(12-14)25-2/h4-5,7-8,12-13,22H,6,9-11H2,1-3H3,(H,21,23)

InChI Key

ZMAHZUQDEXSESO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carboximidic acid
Carboximidic acid derivative
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135483)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.88	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	5.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	99.95 m³·mol⁻¹	ChemAxon
Polarizability	39.7 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

HMDB0135483

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092452

KNApSAcK ID

Not Available

Chemspider ID

74853859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839060

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-hydroxy-3-methoxyphenyl)propanimidic acid (CFc000115892)

MOL for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D MOL for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D SDF for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D-SDF for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

PDB for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D PDB for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

SMILES for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

INCHI for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

Structure for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D Structure for CFc000115892 (N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)