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

C22H24ClNO4 — CID 134051167

IUPAC[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClNO4/c23-18-2-1-3-19(15-18)26-11-10-24-8-6-16(7-9-24)22(25)17-4-5-20-21(14-17)28-13-12-27-20/h1-5,14-16H,6-13H2
InChIKeyLTJFKLQTNNGPJX-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.08
Rot. Bonds6

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

[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 134051167) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID134051167
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClNO4/c23-18-2-1-3-19(15-18)26-11-10-24-8-6-16(7-9-24)22(25)17-4-5-20-21(14-17)28-13-12-27-20/h1-5,14-16H,6-13H2
InChIKeyLTJFKLQTNNGPJX-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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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 134051167) is [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2cccc(Cl)c2)CC1.
What is the InChIKey of [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is LTJFKLQTNNGPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c23-18-2-1-3-19(15-18)26-11-10-24-8-6-16(7-9-24)22(25)17-4-5-20-21(14-17)28-13-12-27-20/h1-5,14-16H,6-13H2.
What are the key properties of [1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[1-[2-(3-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-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 134051167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).