1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone

C16H23BrN2O — CID 107573726

IUPAC1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
SMILESCc1cc(NCC(=O)N2CCCCCC2)cc(C)c1Br
InChIInChI=1S/C16H23BrN2O/c1-12-9-14(10-13(2)16(12)17)18-11-15(20)19-7-5-3-4-6-8-19/h9-10,18H,3-8,11H2,1-2H3
InChIKeyMWJHZAKGMXSKNC-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.88
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone

1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone (PubChem CID 107573726) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
PubChem CID107573726
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
SMILESCc1cc(NCC(=O)N2CCCCCC2)cc(C)c1Br
InChIInChI=1S/C16H23BrN2O/c1-12-9-14(10-13(2)16(12)17)18-11-15(20)19-7-5-3-4-6-8-19/h9-10,18H,3-8,11H2,1-2H3
InChIKeyMWJHZAKGMXSKNC-UHFFFAOYSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3,5-dimethylanilino)-1-morpholin-4-ylethanone
CID 103579710
1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
CID 79055078
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113255900
1-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylanilino)ethanone
CID 108996155
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
2-(4-ethylanilino)-1-piperidin-1-ylethanone
CID 28583235
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone (CID 107573726) is 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone is Cc1cc(NCC(=O)N2CCCCCC2)cc(C)c1Br.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone?
The InChIKey is MWJHZAKGMXSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12-9-14(10-13(2)16(12)17)18-11-15(20)19-7-5-3-4-6-8-19/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone?
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone has a molecular weight of 339.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone is sourced from PubChem (CID 107573726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).