N-(4-bromophenyl)azepane-1-carboxamide

C13H17BrN2O — CID 2985467

IUPACN-(4-bromophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C13H17BrN2O/c14-11-5-7-12(8-6-11)15-13(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H,15,17)
InChIKeySSMJVNVYPIZFMF-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.86
Rot. Bonds1

About N-(4-bromophenyl)azepane-1-carboxamide

N-(4-bromophenyl)azepane-1-carboxamide (PubChem CID 2985467) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is N-(4-bromophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)azepane-1-carboxamide
PubChem CID2985467
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC NameN-(4-bromophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C13H17BrN2O/c14-11-5-7-12(8-6-11)15-13(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H,15,17)
InChIKeySSMJVNVYPIZFMF-UHFFFAOYSA-N
XLogP3.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Metobromuron
CID 18290
N-(4-Bromophenyl)urea
CID 16074
N-(4-Bromophenyl)-N'-methylurea
CID 152311
1-(4-Bromophenyl)-3-methoxyurea
CID 5119115
3-(4-Bromophenyl)-1,1-dimethylurea
CID 18870
3-(4-Bromophenyl)-1,1-diethylurea
CID 735609
1-((4-Bromophenyl)carbamoyl)piperidine
CID 694497
N,N-Diethyl-N'-phenylurea
CID 13906
1-(4-Bromophenyl)-3-phenylurea
CID 598833
1-(2-Bromophenyl)-3-{2-[ethyl(phenyl)amino]ethyl}urea
CID 24768236
N-(4-bromo-2-fluorophenyl)-N'-phenylurea
CID 897521
1,1-Diallyl-3-phenylurea
CID 765482

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)azepane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)azepane-1-carboxamide (CID 2985467) is N-(4-bromophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)azepane-1-carboxamide is O=C(Nc1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of N-(4-bromophenyl)azepane-1-carboxamide?
The InChIKey is SSMJVNVYPIZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-11-5-7-12(8-6-11)15-13(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H,15,17).
What are the key properties of N-(4-bromophenyl)azepane-1-carboxamide?
N-(4-bromophenyl)azepane-1-carboxamide has a molecular weight of 297.20 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)azepane-1-carboxamide is sourced from PubChem (CID 2985467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).