4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid

C19H25ClN2O4 — CID 119133661

IUPAC4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-12-6-4-5-9-22(12)17(24)14-8-7-13(10-15(14)20)21-16(23)11-19(2,3)18(25)26/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyJJVLSZRTIDQIGU-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.79
Rot. Bonds5

About 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133661) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133661
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-12-6-4-5-9-22(12)17(24)14-8-7-13(10-15(14)20)21-16(23)11-19(2,3)18(25)26/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyJJVLSZRTIDQIGU-UHFFFAOYSA-N
XLogP3.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

2,2-dimethyl-4-[4-[(2R)-2-methylpiperidine-1-carbonyl]anilino]-4-oxobutanoic acid
CID 99774161
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 119949567
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949566
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119283706
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713023
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
5-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120621032
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119713029
[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 55917550
2-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-N-(2-methoxyphenyl)acetamide
CID 55918321
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922768
N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide
CID 128546568

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133661) is 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is CC1CCCCN1C(=O)c1ccc(NC(=O)CC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JJVLSZRTIDQIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-12-6-4-5-9-22(12)17(24)14-8-7-13(10-15(14)20)21-16(23)11-19(2,3)18(25)26/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,21,23)(H,25,26).
What are the key properties of 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 380.87 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).