4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol

C21H25NO4 — CID 51501356

IUPAC4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
SMILESCc1ccc([C@H](O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25NO4/c1-15-2-4-16(5-3-15)18(23)13-22-10-8-21(24,9-11-22)17-6-7-19-20(12-17)26-14-25-19/h2-7,12,18,23-24H,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyCXLNGTZHAVGEMD-GOSISDBHSA-N
MW355.43 g/mol
LogP2.74
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol

4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol (PubChem CID 51501356) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
PubChem CID51501356
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
SMILESCc1ccc([C@H](O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25NO4/c1-15-2-4-16(5-3-15)18(23)13-22-10-8-21(24,9-11-22)17-6-7-19-20(12-17)26-14-25-19/h2-7,12,18,23-24H,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyCXLNGTZHAVGEMD-GOSISDBHSA-N
XLogP2.74
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 46954921
1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501364
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
1-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51501390
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
4-(1,3-benzodioxol-5-yl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 16673100
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 46965111
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51503053
N-[4-[(1S)-1-hydroxy-2-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]ethyl]phenyl]acetamide
CID 51501332
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
4-(4-fluorophenyl)-1-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]piperidin-4-ol
CID 51501336

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol (CID 51501356) is 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol is Cc1ccc([C@H](O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol?
The InChIKey is CXLNGTZHAVGEMD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-2-4-16(5-3-15)18(23)13-22-10-8-21(24,9-11-22)17-6-7-19-20(12-17)26-14-25-19/h2-7,12,18,23-24H,8-11,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol?
4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol has a molecular weight of 355.43 g/mol, XLogP of 2.74, 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-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol is sourced from PubChem (CID 51501356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).