N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide

C13H16BrClN2O — CID 107620238

IUPACN-(4-bromo-3-chlorophenyl)azepane-2-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1CCCCCN1
InChIInChI=1S/C13H16BrClN2O/c14-10-6-5-9(8-11(10)15)17-13(18)12-4-2-1-3-7-16-12/h5-6,8,12,16H,1-4,7H2,(H,17,18)
InChIKeyGPZCQOWAAGESRF-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.57
Rot. Bonds2

About N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide

N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide (PubChem CID 107620238) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)azepane-2-carboxamide
PubChem CID107620238
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC NameN-(4-bromo-3-chlorophenyl)azepane-2-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1CCCCCN1
InChIInChI=1S/C13H16BrClN2O/c14-10-6-5-9(8-11(10)15)17-13(18)12-4-2-1-3-7-16-12/h5-6,8,12,16H,1-4,7H2,(H,17,18)
InChIKeyGPZCQOWAAGESRF-UHFFFAOYSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(4-bromo-3-chlorophenyl)piperidine-2-carboxamide
CID 107620300
N-(3,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 42943662
(2S)-N-(4-bromo-3-iodophenyl)piperidine-2-carboxamide
CID 113266605
N-(3-chloro-4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262099
2-bromo-5-(piperidine-2-carbonylamino)benzoic acid
CID 115296363
(2S)-N-(4-carbamoyl-3-chlorophenyl)piperidine-2-carboxamide
CID 103808831
N-(3-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 115733745
N-(3-chloro-4-nitrophenyl)piperidine-2-carboxamide
CID 82864265
N-[3-chloro-4-(methanesulfonamido)phenyl]piperidine-2-carboxamide
CID 43711061
N-(4-chloro-3-methoxyphenyl)azepane-2-carboxamide
CID 107621689
N-(3-chloro-4-ethoxyphenyl)azepane-2-carboxamide
CID 64564595
(2S)-N-(4-bromophenyl)piperidine-2-carboxamide;hydrochloride
CID 119670350

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide (CID 107620238) is N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1)C1CCCCCN1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide?
The InChIKey is GPZCQOWAAGESRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-10-6-5-9(8-11(10)15)17-13(18)12-4-2-1-3-7-16-12/h5-6,8,12,16H,1-4,7H2,(H,17,18).
What are the key properties of N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide?
N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide has a molecular weight of 331.64 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide is sourced from PubChem (CID 107620238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).