4-(4-carbamoyl-3-chloroanilino)butanoic acid

C11H13ClN2O3 — CID 62945162

IUPAC4-(4-carbamoyl-3-chloroanilino)butanoic acid
SMILESNC(=O)c1ccc(NCCCC(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c12-9-6-7(3-4-8(9)11(13)17)14-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H2,13,17)(H,15,16)
InChIKeyYHLYJZKBHOBKTC-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.72
Rot. Bonds6

About 4-(4-carbamoyl-3-chloroanilino)butanoic acid

4-(4-carbamoyl-3-chloroanilino)butanoic acid (PubChem CID 62945162) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-(4-carbamoyl-3-chloroanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-3-chloroanilino)butanoic acid
PubChem CID62945162
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-(4-carbamoyl-3-chloroanilino)butanoic acid
SMILESNC(=O)c1ccc(NCCCC(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c12-9-6-7(3-4-8(9)11(13)17)14-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H2,13,17)(H,15,16)
InChIKeyYHLYJZKBHOBKTC-UHFFFAOYSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
2-chloro-4-(2-methylpropylamino)benzamide
CID 43736438
2-chloro-4-[(2-hydroxyphenyl)methylamino]benzamide
CID 43736451
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]benzamide
CID 33007137
2-(4-carbamoyl-3-chloroanilino)-2-methylpropanoic acid
CID 55153736
1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid
CID 107499109
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
CID 54198447
2-chloro-4-[2-(2-fluorophenoxy)ethylamino]benzamide
CID 47027239
2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]benzamide
CID 115523744

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-3-chloroanilino)butanoic acid?
The IUPAC name of 4-(4-carbamoyl-3-chloroanilino)butanoic acid (CID 62945162) is 4-(4-carbamoyl-3-chloroanilino)butanoic acid.
What is the SMILES notation for 4-(4-carbamoyl-3-chloroanilino)butanoic acid?
The canonical SMILES for 4-(4-carbamoyl-3-chloroanilino)butanoic acid is NC(=O)c1ccc(NCCCC(=O)O)cc1Cl.
What is the InChIKey of 4-(4-carbamoyl-3-chloroanilino)butanoic acid?
The InChIKey is YHLYJZKBHOBKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-9-6-7(3-4-8(9)11(13)17)14-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H2,13,17)(H,15,16).
What are the key properties of 4-(4-carbamoyl-3-chloroanilino)butanoic acid?
4-(4-carbamoyl-3-chloroanilino)butanoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-3-chloroanilino)butanoic acid is sourced from PubChem (CID 62945162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).