1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol

C23H29NO4 — CID 2874487

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO4/c25-21(16-26-15-20-6-7-22-23(13-20)28-17-27-22)14-24-10-8-19(9-11-24)12-18-4-2-1-3-5-18/h1-7,13,19,21,25H,8-12,14-17H2
InChIKeyFZCWXCPDCWLVDN-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.25
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol (PubChem CID 2874487) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
PubChem CID2874487
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO4/c25-21(16-26-15-20-6-7-22-23(13-20)28-17-27-22)14-24-10-8-19(9-11-24)12-18-4-2-1-3-5-18/h1-7,13,19,21,25H,8-12,14-17H2
InChIKeyFZCWXCPDCWLVDN-UHFFFAOYSA-N
XLogP3.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol (CID 2874487) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol is OC(COCc1ccc2c(c1)OCO2)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The InChIKey is FZCWXCPDCWLVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c25-21(16-26-15-20-6-7-22-23(13-20)28-17-27-22)14-24-10-8-19(9-11-24)12-18-4-2-1-3-5-18/h1-7,13,19,21,25H,8-12,14-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol has a molecular weight of 383.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 2874487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).