azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone

C17H24BrNO2 — CID 17351613

IUPACazepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C17H24BrNO2/c1-13(2)12-21-16-8-7-14(11-15(16)18)17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3
InChIKeyOWWDPXHRGINLNV-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.50
Rot. Bonds4

About azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone

azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone (PubChem CID 17351613) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
PubChem CID17351613
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameazepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C17H24BrNO2/c1-13(2)12-21-16-8-7-14(11-15(16)18)17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3
InChIKeyOWWDPXHRGINLNV-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
1-[3-bromo-4-(2-methylpropoxy)benzoyl]piperidine-4-carbohydrazide
CID 54794181
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
3-bromo-4-(2-methylpropoxy)-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205552
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone (CID 17351613) is azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone is CC(C)COc1ccc(C(=O)N2CCCCCC2)cc1Br.
What is the InChIKey of azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is OWWDPXHRGINLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-13(2)12-21-16-8-7-14(11-15(16)18)17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3.
What are the key properties of azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone?
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 354.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 17351613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).