(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid

C16H21ClN2O3 — CID 7247950

IUPAC(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C16H21ClN2O3/c17-12-5-7-13(8-6-12)18-16(22)14(11-15(20)21)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-11H2,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyVWXKCNXFPMJERX-AWEZNQCLSA-N
MW324.81 g/mol
LogP3.00
Rot. Bonds5

About (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid

(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid (PubChem CID 7247950) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
PubChem CID7247950
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C16H21ClN2O3/c17-12-5-7-13(8-6-12)18-16(22)14(11-15(20)21)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-11H2,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyVWXKCNXFPMJERX-AWEZNQCLSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
CID 2957775
(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 (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid (CID 7247950) is (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid is O=C(O)C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid?
The InChIKey is VWXKCNXFPMJERX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-12-5-7-13(8-6-12)18-16(22)14(11-15(20)21)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-11H2,(H,18,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid?
(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid has a molecular weight of 324.81 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7247950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).