2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone

C22H24ClNO4 — CID 86971157

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C22H24ClNO4/c23-19-11-17(12-20-22(19)27-10-9-26-20)13-21(25)24-8-4-5-16(14-24)15-28-18-6-2-1-3-7-18/h1-3,6-7,11-12,16H,4-5,8-10,13-15H2
InChIKeyOJWSJKYXFJUMRE-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.97
Rot. Bonds5

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone (PubChem CID 86971157) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
PubChem CID86971157
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C22H24ClNO4/c23-19-11-17(12-20-22(19)27-10-9-26-20)13-21(25)24-8-4-5-16(14-24)15-28-18-6-2-1-3-7-18/h1-3,6-7,11-12,16H,4-5,8-10,13-15H2
InChIKeyOJWSJKYXFJUMRE-UHFFFAOYSA-N
XLogP3.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
CID 125120631
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495723
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 55887016
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355973
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636684

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone (CID 86971157) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone is O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone?
The InChIKey is OJWSJKYXFJUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c23-19-11-17(12-20-22(19)27-10-9-26-20)13-21(25)24-8-4-5-16(14-24)15-28-18-6-2-1-3-7-18/h1-3,6-7,11-12,16H,4-5,8-10,13-15H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone has a molecular weight of 401.89 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 86971157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).