4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol

C22H27NO4 — CID 16673266

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
SMILESCc1ccc(C(O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C22H27NO4/c1-15-3-4-17(11-16(15)2)19(24)13-23-9-7-22(25,8-10-23)18-5-6-20-21(12-18)27-14-26-20/h3-6,11-12,19,24-25H,7-10,13-14H2,1-2H3
InChIKeyPVOMWUYNPGMSTH-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.05
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol

4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol (PubChem CID 16673266) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
PubChem CID16673266
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
SMILESCc1ccc(C(O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C22H27NO4/c1-15-3-4-17(11-16(15)2)19(24)13-23-9-7-22(25,8-10-23)18-5-6-20-21(12-18)27-14-26-20/h3-6,11-12,19,24-25H,7-10,13-14H2,1-2H3
InChIKeyPVOMWUYNPGMSTH-UHFFFAOYSA-N
XLogP3.05
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
CID 51501356
4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 46954921
1-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51501390
2-(8-azaspiro[4.5]decan-8-yl)-1-(3,4-dimethylphenyl)ethanol
CID 63159070
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
CID 79038375
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
4-(1,3-benzodioxol-5-yl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 16673100
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 16673267

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol (CID 16673266) is 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol is Cc1ccc(C(O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol?
The InChIKey is PVOMWUYNPGMSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-3-4-17(11-16(15)2)19(24)13-23-9-7-22(25,8-10-23)18-5-6-20-21(12-18)27-14-26-20/h3-6,11-12,19,24-25H,7-10,13-14H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol?
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol has a molecular weight of 369.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol is sourced from PubChem (CID 16673266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).