4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid

C15H19BrN2O3 — CID 63625124

IUPAC4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN(C(=O)Nc2cc(Br)ccc2C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c1-10-3-2-7-18(8-6-10)15(21)17-13-9-11(16)4-5-12(13)14(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyLLENYMSEJNEJPO-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.80
Rot. Bonds2

About 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid

4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid (PubChem CID 63625124) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
PubChem CID63625124
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN(C(=O)Nc2cc(Br)ccc2C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c1-10-3-2-7-18(8-6-10)15(21)17-13-9-11(16)4-5-12(13)14(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyLLENYMSEJNEJPO-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

4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770
2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 63627404
5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63111649
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 114423645
2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 107793053

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid (CID 63625124) is 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid is CC1CCCN(C(=O)Nc2cc(Br)ccc2C(=O)O)CC1.
What is the InChIKey of 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is LLENYMSEJNEJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-3-2-7-18(8-6-10)15(21)17-13-9-11(16)4-5-12(13)14(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid?
4-bromo-2-[(4-methylazepane-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-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63625124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).