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

C18H26BrNO2 — CID 54793485

IUPACazepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C18H26BrNO2/c1-14(2)9-12-22-17-8-7-15(13-16(17)19)18(21)20-10-5-3-4-6-11-20/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyIRUOMSQTEBCJRX-UHFFFAOYSA-N
MW368.32 g/mol
LogP4.89
Rot. Bonds5

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

azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone (PubChem CID 54793485) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
PubChem CID54793485
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Nameazepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C18H26BrNO2/c1-14(2)9-12-22-17-8-7-15(13-16(17)19)18(21)20-10-5-3-4-6-11-20/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyIRUOMSQTEBCJRX-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 17175873
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 9268397
3-bromo-4-(3-methylbutoxy)-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17194786
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
3-bromo-4-(3-methylbutoxy)-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17339427

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone (CID 54793485) is azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone is CC(C)CCOc1ccc(C(=O)N2CCCCCC2)cc1Br.
What is the InChIKey of azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone?
The InChIKey is IRUOMSQTEBCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-14(2)9-12-22-17-8-7-15(13-16(17)19)18(21)20-10-5-3-4-6-11-20/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone?
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone has a molecular weight of 368.32 g/mol, XLogP of 4.89, 5 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-(3-methylbutoxy)phenyl]methanone is sourced from PubChem (CID 54793485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).