4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid

C15H19ClN2O3 — CID 2957775

IUPAC4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
SMILESO=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C15H19ClN2O3/c16-11-4-6-12(7-5-11)17-15(21)13(10-14(19)20)18-8-2-1-3-9-18/h4-7,13H,1-3,8-10H2,(H,17,21)(H,19,20)
InChIKeyDMLWUHZRWGUUDF-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.61
Rot. Bonds5

About 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid

4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid (PubChem CID 2957775) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
PubChem CID2957775
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
SMILESO=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C15H19ClN2O3/c16-11-4-6-12(7-5-11)17-15(21)13(10-14(19)20)18-8-2-1-3-9-18/h4-7,13H,1-3,8-10H2,(H,17,21)(H,19,20)
InChIKeyDMLWUHZRWGUUDF-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7247950
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591839
(2R)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591841
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
2-(4-chlorophenyl)-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 3904428
(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591412
4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
CID 21152996
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
2-(azepan-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 46630970
3-morpholin-4-yl-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 5000095
N-(4-chlorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 4824476
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid?
The IUPAC name of 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid (CID 2957775) is 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid is O=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid?
The InChIKey is DMLWUHZRWGUUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-11-4-6-12(7-5-11)17-15(21)13(10-14(19)20)18-8-2-1-3-9-18/h4-7,13H,1-3,8-10H2,(H,17,21)(H,19,20).
What are the key properties of 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid?
4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 2957775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).