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

C14H17BrN2O3 — CID 114423645

IUPAC4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCNC(C(=O)Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-8-4-5-16-12(6-8)13(18)17-11-7-9(15)2-3-10(11)14(19)20/h2-3,7-8,12,16H,4-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyRNGOPJLJQIVTTC-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.47
Rot. Bonds3

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

4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid (PubChem CID 114423645) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
PubChem CID114423645
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCNC(C(=O)Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-8-4-5-16-12(6-8)13(18)17-11-7-9(15)2-3-10(11)14(19)20/h2-3,7-8,12,16H,4-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyRNGOPJLJQIVTTC-UHFFFAOYSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid
CID 114428674
5-methoxy-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 114424357
4-methyl-N-(2,4,6-tribromophenyl)piperidine-2-carboxamide
CID 114422755
N-(4-bromo-2,5-difluorophenyl)-4-methylpiperidine-2-carboxamide
CID 107611804
N-(4-iodo-2-methylphenyl)-4-methylpiperidine-2-carboxamide
CID 114423070
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 114422580
N-(2-chloro-3-pyridinyl)-4-methylpiperidine-2-carboxamide
CID 114423016
4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
N-(5-chloro-2-cyanophenyl)-4-methylpiperidine-2-carboxamide
CID 114422973
methyl 3-methyl-4-[(4-methylpiperidine-2-carbonyl)amino]benzoate
CID 114423164

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid (CID 114423645) is 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid is CC1CCNC(C(=O)Nc2cc(Br)ccc2C(=O)O)C1.
What is the InChIKey of 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid?
The InChIKey is RNGOPJLJQIVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-4-5-16-12(6-8)13(18)17-11-7-9(15)2-3-10(11)14(19)20/h2-3,7-8,12,16H,4-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid?
4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114423645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).