N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide

C16H23BrN2O — CID 80979640

IUPACN-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCN2CCCCCC2)c1
InChIInChI=1S/C16H23BrN2O/c1-13-6-7-15(17)14(12-13)16(20)18-8-11-19-9-4-2-3-5-10-19/h6-7,12H,2-5,8-11H2,1H3,(H,18,20)
InChIKeyAPNGRTHBPFTAOC-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.36
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide

N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide (PubChem CID 80979640) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
PubChem CID80979640
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCN2CCCCCC2)c1
InChIInChI=1S/C16H23BrN2O/c1-13-6-7-15(17)14(12-13)16(20)18-8-11-19-9-4-2-3-5-10-19/h6-7,12H,2-5,8-11H2,1H3,(H,18,20)
InChIKeyAPNGRTHBPFTAOC-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-methyl-N-(2-thiomorpholin-4-ylethyl)benzamide
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3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
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4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
2-bromo-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81110131
1,2,5-trimethyl-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 125144865
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
2-bromo-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 113259158
2,6-dimethyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 67965449
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide (CID 80979640) is N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCN2CCCCCC2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide?
The InChIKey is APNGRTHBPFTAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-13-6-7-15(17)14(12-13)16(20)18-8-11-19-9-4-2-3-5-10-19/h6-7,12H,2-5,8-11H2,1H3,(H,18,20).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide?
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide has a molecular weight of 339.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide is sourced from PubChem (CID 80979640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).