4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

C14H17ClN2O3 — CID 3543381

IUPAC4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-3-7-16-12(14(19)20)8-13(18)17-11-6-4-5-10(15)9(11)2/h3-6,12,16H,1,7-8H2,2H3,(H,17,18)(H,19,20)
InChIKeyQNKRLFTYMZRJJC-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.21
Rot. Bonds7

About 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 3543381) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID3543381
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-3-7-16-12(14(19)20)8-13(18)17-11-6-4-5-10(15)9(11)2/h3-6,12,16H,1,7-8H2,2H3,(H,17,18)(H,19,20)
InChIKeyQNKRLFTYMZRJJC-UHFFFAOYSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 3543381) is 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)Nc1cccc(Cl)c1C)C(=O)O.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is QNKRLFTYMZRJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-7-16-12(14(19)20)8-13(18)17-11-6-4-5-10(15)9(11)2/h3-6,12,16H,1,7-8H2,2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 3543381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).