ChemFOnt: Showing chemical card for 2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate (CFc000235714)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:38 UTC

Chemfont ID

CFc000235714

Molecule Identification

Common Name

2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate

Definition

N-(2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl)-2-[4-(4-chlorophenoxy)phenoxy]ethanimidic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on N-(2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl)-2-[4-(4-chlorophenoxy)phenoxy]ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl)-2-[4-(4-chlorophenoxy)phenoxy]ethanimidate	Generator
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphoric acid	Generator
2-(4-(4'-Chlorophenoxy)phenoxyacetylamino)ethylphosphorylethanolamine	MeSH

Chemical Formula

C₁₈H₂₂ClN₂O₇P

Average Molecular Weight

444.8

Monoisotopic Molecular Weight

444.0853158

IUPAC Name

(2-aminoethoxy)(2-{2-[4-(4-chlorophenoxy)phenoxy]acetamido}ethoxy)phosphinic acid

Traditional Name

2-aminoethoxy(2-{2-[4-(4-chlorophenoxy)phenoxy]acetamido}ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NCCOP(O)(=O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C18H22ClN2O7P/c19-14-1-3-16(4-2-14)28-17-7-5-15(6-8-17)25-13-18(22)21-10-12-27-29(23,24)26-11-9-20/h1-8H,9-13,20H2,(H,21,22)(H,23,24)

InChI Key

KGTCPALFAMCJQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Phosphoethanolamine
Alkyl aryl ether
Halobenzene
Dialkyl phosphate
Chlorobenzene
Organic phosphoric acid derivative
Aryl chloride
Aryl halide
Alkyl phosphate
Phosphoric acid ester
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Primary aliphatic amine
Organonitrogen compound
Amine
Organooxygen compound
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
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	0.0091 g/L	ALOGPS
logP	1.65	ALOGPS
logP	0.57	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.34 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	105.97 m³·mol⁻¹	ChemAxon
Polarizability	42.89 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

HMDB0256189

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

166241

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 2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate (CFc000235714)

MOL for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D MOL for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D SDF for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D-SDF for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

PDB for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D PDB for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

SMILES for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

INCHI for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

Structure for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D Structure for CFc000235714 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)