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

C22H26ClNO2 — CID 121146543

IUPAC1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-2-26-21-12-6-17(7-13-21)15-22(25)24-14-4-3-5-19(16-24)18-8-10-20(23)11-9-18/h6-13,19H,2-5,14-16H2,1H3
InChIKeyXQOUTQVHSCAUCI-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.08
Rot. Bonds5

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

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 121146543) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID121146543
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-2-26-21-12-6-17(7-13-21)15-22(25)24-14-4-3-5-19(16-24)18-8-10-20(23)11-9-18/h6-13,19H,2-5,14-16H2,1H3
InChIKeyXQOUTQVHSCAUCI-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone with MolForge

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Related Compounds

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
CID 121146683
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
1-[2-(4-ethoxyphenyl)acetyl]piperidine-3-carbonitrile
CID 91774861
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119634878

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 121146543) is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is XQOUTQVHSCAUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-2-26-21-12-6-17(7-13-21)15-22(25)24-14-4-3-5-19(16-24)18-8-10-20(23)11-9-18/h6-13,19H,2-5,14-16H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 371.91 g/mol, XLogP of 5.08, 5 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-ethoxyphenyl)ethanone is sourced from PubChem (CID 121146543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).