4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid

C14H17ClN2O3 — CID 107067888

IUPAC4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCCNC1C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-8-3-2-6-16-12(8)13(18)17-11-7-9(14(19)20)4-5-10(11)15/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyZUEDRCDMWVSSEE-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.36
Rot. Bonds3

About 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid

4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid (PubChem CID 107067888) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
PubChem CID107067888
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCCNC1C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-8-3-2-6-16-12(8)13(18)17-11-7-9(14(19)20)4-5-10(11)15/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyZUEDRCDMWVSSEE-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067490
4-chloro-3-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 24688502
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
N-(4-chloro-2-iodophenyl)-3-methylpiperidine-2-carboxamide
CID 107625589
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methylpiperidine-2-carboxamide
CID 107067123
5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107068158
2,4-difluoro-5-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067256
N-(4-fluoro-2-methylphenyl)-3-methylpiperidine-2-carboxamide
CID 62339106
2-chloro-6-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779465
N-(3-chloro-5-fluorophenyl)-3-methylpiperidine-2-carboxamide
CID 107365880
4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
CID 107175125
N-(5-iodo-2-methylphenyl)-3-methylpiperidine-2-carboxamide
CID 114257371

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid (CID 107067888) is 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid is CC1CCCNC1C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
The InChIKey is ZUEDRCDMWVSSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-8-3-2-6-16-12(8)13(18)17-11-7-9(14(19)20)4-5-10(11)15/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107067888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).