1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone

C17H24BrNO2 — CID 104690667

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
SMILESCCC1CCCCCN1CC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-3-14-7-5-4-6-10-19(14)12-16(20)13-8-9-17(21-2)15(18)11-13/h8-9,11,14H,3-7,10,12H2,1-2H3
InChIKeyZFUDLKWCURENGN-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.30
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone (PubChem CID 104690667) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
PubChem CID104690667
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
SMILESCCC1CCCCCN1CC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-3-14-7-5-4-6-10-19(14)12-16(20)13-8-9-17(21-2)15(18)11-13/h8-9,11,14H,3-7,10,12H2,1-2H3
InChIKeyZFUDLKWCURENGN-UHFFFAOYSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635406
2-(2-ethylpiperidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43227568
2-(2-ethylpiperidin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43227563
2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanone
CID 104690736
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78894672

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone (CID 104690667) is 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone is CCC1CCCCCN1CC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone?
The InChIKey is ZFUDLKWCURENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-14-7-5-4-6-10-19(14)12-16(20)13-8-9-17(21-2)15(18)11-13/h8-9,11,14H,3-7,10,12H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone has a molecular weight of 354.29 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone is sourced from PubChem (CID 104690667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).