4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid

C15H19BrN2O3 — CID 107814220

IUPAC4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCC(C)N(C(=O)Nc2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-3-4-10(2)18(8-9)15(21)17-13-7-11(14(19)20)5-6-12(13)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVZERGGYWYQUFTF-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.80
Rot. Bonds2

About 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid

4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid (PubChem CID 107814220) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
PubChem CID107814220
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCC(C)N(C(=O)Nc2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-3-4-10(2)18(8-9)15(21)17-13-7-11(14(19)20)5-6-12(13)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVZERGGYWYQUFTF-UHFFFAOYSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 115296961
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 62331665
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
(2R)-2,5-dimethyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 143234820
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
N-(2-bromo-5-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 81273796
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid (CID 107814220) is 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid is CC1CCC(C)N(C(=O)Nc2cc(C(=O)O)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The InChIKey is VZERGGYWYQUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-3-4-10(2)18(8-9)15(21)17-13-7-11(14(19)20)5-6-12(13)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107814220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).