4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid

C17H15ClN2O4 — CID 851960

IUPAC4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O4/c18-11-4-3-5-12(10-11)19-17(24)13-6-1-2-7-14(13)20-15(21)8-9-16(22)23/h1-7,10H,8-9H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyMYECFJUBDCHVLL-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid

4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 851960) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
PubChem CID851960
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O4/c18-11-4-3-5-12(10-11)19-17(24)13-6-1-2-7-14(13)20-15(21)8-9-16(22)23/h1-7,10H,8-9H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyMYECFJUBDCHVLL-UHFFFAOYSA-N
XLogP3.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(3-chlorophenyl)carbamoyl]phenyl]pyridine-4-carboxamide
CID 167800033
1-(3-chlorophenyl)-3-[2-(hydrazinecarbonyl)phenyl]urea
CID 156854116
2-(butanoylamino)-N-phenylbenzamide
CID 676008
2-[3-(3-chlorophenyl)propanoylamino]-N-methylbenzamide
CID 110606621
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-N-(3-methoxyphenyl)benzamide
CID 55343011
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935
2-[[2-(5-chloro-2-methylanilino)acetyl]amino]-N-phenylbenzamide
CID 16553153
4-[2-[(2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 851954
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
N-(3-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 44898444

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid (CID 851960) is 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is MYECFJUBDCHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c18-11-4-3-5-12(10-11)19-17(24)13-6-1-2-7-14(13)20-15(21)8-9-16(22)23/h1-7,10H,8-9H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 346.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 851960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).