2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid

C14H17ClN2O3 — CID 79275847

IUPAC2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H17ClN2O3/c1-3-7-17(9-14(19)20)8-13(18)16-12-6-4-5-11(15)10(12)2/h3-6H,1,7-9H2,2H3,(H,16,18)(H,19,20)
InChIKeyOMWLDLFQHOEJEV-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.16
Rot. Bonds7

About 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid

2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid (PubChem CID 79275847) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
PubChem CID79275847
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H17ClN2O3/c1-3-7-17(9-14(19)20)8-13(18)16-12-6-4-5-11(15)10(12)2/h3-6H,1,7-9H2,2H3,(H,16,18)(H,19,20)
InChIKeyOMWLDLFQHOEJEV-UHFFFAOYSA-N
XLogP2.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid
CID 79269937
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N-(3-chloro-2-methylphenyl)-2-[2-hydroxyethyl(3-hydroxypropyl)amino]acetamide
CID 111112543
methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
CID 47050174
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-2-(N-ethylanilino)acetamide
CID 54808857
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
CID 146150404
3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653077

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid (CID 79275847) is 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The InChIKey is OMWLDLFQHOEJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-7-17(9-14(19)20)8-13(18)16-12-6-4-5-11(15)10(12)2/h3-6H,1,7-9H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid has a molecular weight of 296.75 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79275847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).