ChemFOnt: Showing chemical card for 3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid (CFc000120285)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:21 UTC

Chemfont ID

CFc000120285

Molecule Identification

Common Name

3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid

Definition

3-(4-hydroxyphenyl)-n-(4-oxobutyl)prop-2-enimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-{3-[(4-{[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}butyl)amino]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid. It is generated by cyp2b6, cyp2c9, cyp2d6, and cyp3a4 enzymes via a n-dealkylation-of-acyclic-secondary-amines reaction. This n-dealkylation-of-acyclic-secondary-amines occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidate	Generator

Chemical Formula

C₁₃H₁₅NO₃

Average Molecular Weight

233.267

Monoisotopic Molecular Weight

233.105193347

IUPAC Name

3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid

Traditional Name

3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid

CAS Registry Number

None

SMILES

OC(C=CC1=CC=C(O)C=C1)=NCCCC=O

InChI Identifier

InChI=1S/C13H15NO3/c15-10-2-1-9-14-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,10,16H,1-2,9H2,(H,14,17)

InChI Key

FOGBIRCZQUTTLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Coumaric acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Alpha-hydrogen aldehyde
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139876)

Plant

Plant (HMDB: HMDB0139876)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.28	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	6.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.9 m³·mol⁻¹	ChemAxon
Polarizability	25.79 Å³	ChemAxon
Number of Rings	1	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

HMDB0139876

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093097

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid (CFc000120285)

MOL for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

3D MOL for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

3D SDF for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

3D-SDF for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

PDB for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

3D PDB for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

SMILES for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

INCHI for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

Structure for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)

3D Structure for CFc000120285 (3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid)