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

C15H19BrN2O3 — CID 114428674

IUPAC4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCCC1CCNC(C(=O)Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C15H19BrN2O3/c1-2-9-5-6-17-13(7-9)14(19)18-12-8-10(16)3-4-11(12)15(20)21/h3-4,8-9,13,17H,2,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyQIGISBVTEDBLRV-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.86
Rot. Bonds4

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

4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid (PubChem CID 114428674) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid
PubChem CID114428674
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCCC1CCNC(C(=O)Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C15H19BrN2O3/c1-2-9-5-6-17-13(7-9)14(19)18-12-8-10(16)3-4-11(12)15(20)21/h3-4,8-9,13,17H,2,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyQIGISBVTEDBLRV-UHFFFAOYSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 114423645
2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid
CID 114428983
5-[(4-ethylpiperidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 114429036
N-(2-bromo-5-chlorophenyl)-4-ethylpiperidine-2-carboxamide
CID 114429344
3-[(4-ethylpiperidine-2-carbonyl)amino]-4-fluorobenzoic acid
CID 114428301
N-(2,3-dimethylphenyl)-4-ethylpiperidine-2-carboxamide
CID 114427932
4-ethyl-N-(2-methoxyphenyl)piperidine-2-carboxamide
CID 114427816
N-(2,5-dimethoxyphenyl)-4-ethylpiperidine-2-carboxamide
CID 114427861
N-(5-cyano-2-methylphenyl)-4-ethylpiperidine-2-carboxamide
CID 114428897
4-ethyl-N-(3-fluoro-2-methylphenyl)piperidine-2-carboxamide
CID 114428836
N-(4-carbamoyl-3-chlorophenyl)-4-ethylpiperidine-2-carboxamide
CID 114428317
N-(2-chloro-5-methoxyphenyl)-4-ethylpiperidine-2-carboxamide
CID 114428835

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid (CID 114428674) is 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid is CCC1CCNC(C(=O)Nc2cc(Br)ccc2C(=O)O)C1.
What is the InChIKey of 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid?
The InChIKey is QIGISBVTEDBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-2-9-5-6-17-13(7-9)14(19)18-12-8-10(16)3-4-11(12)15(20)21/h3-4,8-9,13,17H,2,5-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid?
4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114428674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).