2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone

C21H22ClNO3 — CID 121146655

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22ClNO3/c22-18-7-5-16(6-8-18)17-3-1-2-10-23(13-17)21(24)12-15-4-9-19-20(11-15)26-14-25-19/h4-9,11,17H,1-3,10,12-14H2
InChIKeyOLDKMGXTPNZDNN-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.41
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone (PubChem CID 121146655) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
PubChem CID121146655
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22ClNO3/c22-18-7-5-16(6-8-18)17-3-1-2-10-23(13-17)21(24)12-15-4-9-19-20(11-15)26-14-25-19/h4-9,11,17H,1-3,10,12-14H2
InChIKeyOLDKMGXTPNZDNN-UHFFFAOYSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
CID 121146683
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124886210

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone (CID 121146655) is 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone?
The InChIKey is OLDKMGXTPNZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-18-7-5-16(6-8-18)17-3-1-2-10-23(13-17)21(24)12-15-4-9-19-20(11-15)26-14-25-19/h4-9,11,17H,1-3,10,12-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone has a molecular weight of 371.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 121146655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).