N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide

C15H21BrN2O — CID 47223457

IUPACN-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H21BrN2O/c1-11-9-13(16)10-12(2)14(11)17-15(19)18-7-5-3-4-6-8-18/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyFRLMIJYTIPSQBP-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.47
Rot. Bonds1

About N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide

N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide (PubChem CID 47223457) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
PubChem CID47223457
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H21BrN2O/c1-11-9-13(16)10-12(2)14(11)17-15(19)18-7-5-3-4-6-8-18/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyFRLMIJYTIPSQBP-UHFFFAOYSA-N
XLogP4.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47223501
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
N-(4-bromo-2,6-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110892772
N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide
CID 79151818
1-[(4-bromo-2-methoxy-6-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122077474
N-(2-bromo-6-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 103578333
N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-carboxamide
CID 103274750
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
N-[2,4-dibromo-6-(2-methoxyethyl)phenyl]pyrrolidine-1-carboxamide
CID 100739993

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide (CID 47223457) is N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)N1CCCCCC1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide?
The InChIKey is FRLMIJYTIPSQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11-9-13(16)10-12(2)14(11)17-15(19)18-7-5-3-4-6-8-18/h9-10H,3-8H2,1-2H3,(H,17,19).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide has a molecular weight of 325.25 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 47223457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).