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

C23H30ClNO4 — CID 2874486

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COCc1ccc2c(c1)OCO2)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO4.ClH/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;1H
InChIKeySNQATJGBXNKFEQ-UHFFFAOYSA-N
MW419.95 g/mol
LogP3.67
Rot. Bonds8

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

1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride (PubChem CID 2874486) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride
PubChem CID2874486
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COCc1ccc2c(c1)OCO2)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO4.ClH/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;1H
InChIKeySNQATJGBXNKFEQ-UHFFFAOYSA-N
XLogP3.67
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.67
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;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride (CID 2874486) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SNQATJGBXNKFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4.ClH/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;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride?
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 3.67, 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;hydrochloride is sourced from PubChem (CID 2874486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).