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

C14H17BrN2O3 — CID 106740129

IUPAC3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
SMILESCC1CC(C(=O)Nc2ccc(C(=O)O)cc2Br)CCN1
InChIInChI=1S/C14H17BrN2O3/c1-8-6-9(4-5-16-8)13(18)17-12-3-2-10(14(19)20)7-11(12)15/h2-3,7-9,16H,4-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyAIPDFYDOODSQIO-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.47
Rot. Bonds3

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

3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid (PubChem CID 106740129) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
PubChem CID106740129
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
SMILESCC1CC(C(=O)Nc2ccc(C(=O)O)cc2Br)CCN1
InChIInChI=1S/C14H17BrN2O3/c1-8-6-9(4-5-16-8)13(18)17-12-3-2-10(14(19)20)7-11(12)15/h2-3,7-9,16H,4-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyAIPDFYDOODSQIO-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

N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
CID 106739083
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide
CID 120625061
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
(2S,4S)-N-(2-hydroxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631829
N-(4-chloro-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 106738674
N-[5-bromo-2-(dimethylamino)phenyl]-2-methylpiperidine-4-carboxamide
CID 106739102
(2S,4S)-N-[4-(cyclopropylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120619355
methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
CID 120616964
(2S,4S)-N-(3-benzamido-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 120624536
(2S,4S)-N-(5-bromo-2-methoxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120623124

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid (CID 106740129) is 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid is CC1CC(C(=O)Nc2ccc(C(=O)O)cc2Br)CCN1.
What is the InChIKey of 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid?
The InChIKey is AIPDFYDOODSQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-6-9(4-5-16-8)13(18)17-12-3-2-10(14(19)20)7-11(12)15/h2-3,7-9,16H,4-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid?
3-bromo-4-[(2-methylpiperidine-4-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 3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 106740129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).