ChemFOnt: Showing chemical card for 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid (CFc000232522)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:46 UTC

Chemfont ID

CFc000232522

Molecule Identification

Common Name

3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid

Definition

3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review very few articles have been published on 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoate	Generator

Chemical Formula

C₂₂H₂₁NO₃

Average Molecular Weight

347.414

Monoisotopic Molecular Weight

347.15214354

IUPAC Name

3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

Traditional Name

3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC=C(NCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)

InChI Key

DGENZVKCTGIDRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Benzylamine
Phenoxy compound
Phenol ether
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Aralkylamine
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0007 g/L	ALOGPS
logP	4.91	ALOGPS
logP	4.22	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	5.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.01 m³·mol⁻¹	ChemAxon
Polarizability	38.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252994

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9770191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11595431

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid (CFc000232522)

MOL for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D MOL for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D SDF for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D-SDF for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

PDB for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D PDB for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

SMILES for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

INCHI for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

Structure for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D Structure for CFc000232522 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)