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

C23H29NO4 — CID 1351857

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
SMILESO[C@H](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/t21-/m0/s1
InChIKeyFZCWXCPDCWLVDN-NRFANRHFSA-N
MW383.49 g/mol
LogP3.25
Rot. Bonds8

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

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol (PubChem CID 1351857) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
PubChem CID1351857
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
SMILESO[C@H](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/t21-/m0/s1
InChIKeyFZCWXCPDCWLVDN-NRFANRHFSA-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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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314
1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 60768507
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588343
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 40786891
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 31062269
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol (CID 1351857) is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol is O[C@H](COCc1ccc2c(c1)OCO2)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The InChIKey is FZCWXCPDCWLVDN-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol?
(2S)-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 (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 1351857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).