1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone

C21H24ClNO2 — CID 121146535

IUPAC1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H24ClNO2/c1-16-5-11-20(12-6-16)25-15-21(24)23-13-3-2-4-18(14-23)17-7-9-19(22)10-8-17/h5-12,18H,2-4,13-15H2,1H3
InChIKeyBXOHJBATVBVMSR-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.82
Rot. Bonds4

About 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 121146535) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID121146535
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H24ClNO2/c1-16-5-11-20(12-6-16)25-15-21(24)23-13-3-2-4-18(14-23)17-7-9-19(22)10-8-17/h5-12,18H,2-4,13-15H2,1H3
InChIKeyBXOHJBATVBVMSR-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
4-[2-[3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzamide
CID 167987352
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
1-[3-(5-chloro-1H-indol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113088842
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 5017264

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone (CID 121146535) is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is BXOHJBATVBVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-16-5-11-20(12-6-16)25-15-21(24)23-13-3-2-4-18(14-23)17-7-9-19(22)10-8-17/h5-12,18H,2-4,13-15H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone?
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 357.88 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 121146535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).