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

C14H17BrN2O3 — CID 104596607

IUPAC4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCCN1
InChIInChI=1S/C14H17BrN2O3/c1-14(6-2-3-7-16-14)13(20)17-11-8-9(15)4-5-10(11)12(18)19/h4-5,8,16H,2-3,6-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyIQRJGOBSOZEFOG-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.62
Rot. Bonds3

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

4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid (PubChem CID 104596607) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
PubChem CID104596607
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCCN1
InChIInChI=1S/C14H17BrN2O3/c1-14(6-2-3-7-16-14)13(20)17-11-8-9(15)4-5-10(11)12(18)19/h4-5,8,16H,2-3,6-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyIQRJGOBSOZEFOG-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980315
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
N-(2-bromo-4-chlorophenyl)-2-methylpiperidine-2-carboxamide
CID 113430886
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
N-(4-bromo-3-methylphenyl)-2-methylpiperidine-2-carboxamide
CID 113368545
N-(2-chloro-5-fluorophenyl)-2-methylpiperidine-2-carboxamide
CID 107528549
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-2-carboxamide
CID 113368554
N-(2,3-dimethylphenyl)-2-methylpiperidine-2-carboxamide
CID 113368535
(5-bromo-2-fluorophenyl)-(2-methylpiperidin-2-yl)methanone
CID 116614148
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
CID 114095147

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid (CID 104596607) is 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCCN1.
What is the InChIKey of 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid?
The InChIKey is IQRJGOBSOZEFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(6-2-3-7-16-14)13(20)17-11-8-9(15)4-5-10(11)12(18)19/h4-5,8,16H,2-3,6-7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid?
4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 104596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).