1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone

C35H35NO5 — CID 140911670

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
SMILESO=C(COc1ccccc1-c1cccc(OCc2ccccc2)c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C35H35NO5/c37-35(36-19-17-26(18-20-36)13-14-27-15-16-33-34(21-27)41-25-40-33)24-39-32-12-5-4-11-31(32)29-9-6-10-30(22-29)38-23-28-7-2-1-3-8-28/h1-12,15-16,21-22,26H,13-14,17-20,23-25H2
InChIKeyJTMFIFHPFUAILI-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.91
Rot. Bonds10

About 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone (PubChem CID 140911670) has the molecular formula C35H35NO5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
PubChem CID140911670
Molecular FormulaC35H35NO5
Molecular Weight549.67 g/mol
Exact Mass549.25
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
SMILESO=C(COc1ccccc1-c1cccc(OCc2ccccc2)c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C35H35NO5/c37-35(36-19-17-26(18-20-36)13-14-27-15-16-33-34(21-27)41-25-40-33)24-39-32-12-5-4-11-31(32)29-9-6-10-30(22-29)38-23-28-7-2-1-3-8-28/h1-12,15-16,21-22,26H,13-14,17-20,23-25H2
InChIKeyJTMFIFHPFUAILI-UHFFFAOYSA-N
XLogP6.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone (CID 140911670) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone is O=C(COc1ccccc1-c1cccc(OCc2ccccc2)c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone?
The InChIKey is JTMFIFHPFUAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO5/c37-35(36-19-17-26(18-20-36)13-14-27-15-16-33-34(21-27)41-25-40-33)24-39-32-12-5-4-11-31(32)29-9-6-10-30(22-29)38-23-28-7-2-1-3-8-28/h1-12,15-16,21-22,26H,13-14,17-20,23-25H2.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone?
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone has a molecular weight of 549.67 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone is sourced from PubChem (CID 140911670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).