[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C22H24ClNO4 — CID 17444810

IUPAC[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClNO4/c23-18-2-4-19(5-3-18)26-12-11-24-9-7-16(8-10-24)22(25)17-1-6-20-21(15-17)28-14-13-27-20/h1-6,15-16H,7-14H2
InChIKeyYKYPDKPNSTZEPO-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.08
Rot. Bonds6

About [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 17444810) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID17444810
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClNO4/c23-18-2-4-19(5-3-18)26-12-11-24-9-7-16(8-10-24)22(25)17-1-6-20-21(15-17)28-14-13-27-20/h1-6,15-16H,7-14H2
InChIKeyYKYPDKPNSTZEPO-UHFFFAOYSA-N
XLogP4.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 134051167
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(3-fluorophenoxy)ethyl]piperidin-4-yl]methanone
CID 55648666
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 26044600
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
N-(3,4-difluorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanamide
CID 33215602
6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 26045062
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60523709
N-(2,6-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetamide
CID 26043935
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(oxan-2-ylmethyl)piperidin-4-yl]methanone
CID 134051169

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 17444810) is [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is YKYPDKPNSTZEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c23-18-2-4-19(5-3-18)26-12-11-24-9-7-16(8-10-24)22(25)17-1-6-20-21(15-17)28-14-13-27-20/h1-6,15-16H,7-14H2.
What are the key properties of [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 401.89 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 17444810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).