1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol

C22H29NO3 — CID 10473406

IUPAC1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCc1ccc(CC2(O)CCN(C[C@H](O)Cc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H29NO3/c1-17-2-4-19(5-3-17)15-22(26)10-12-23(13-11-22)16-21(25)14-18-6-8-20(24)9-7-18/h2-9,21,24-26H,10-16H2,1H3/t21-/m1/s1
InChIKeyMAQRRFANFOCRSD-OAQYLSRUSA-N
MW355.48 g/mol
LogP2.67
Rot. Bonds6

About 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol

1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol (PubChem CID 10473406) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
PubChem CID10473406
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCc1ccc(CC2(O)CCN(C[C@H](O)Cc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H29NO3/c1-17-2-4-19(5-3-17)15-22(26)10-12-23(13-11-22)16-21(25)14-18-6-8-20(24)9-7-18/h2-9,21,24-26H,10-16H2,1H3/t21-/m1/s1
InChIKeyMAQRRFANFOCRSD-OAQYLSRUSA-N
XLogP2.67
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The IUPAC name of 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol (CID 10473406) is 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol is Cc1ccc(CC2(O)CCN(C[C@H](O)Cc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The InChIKey is MAQRRFANFOCRSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17-2-4-19(5-3-17)15-22(26)10-12-23(13-11-22)16-21(25)14-18-6-8-20(24)9-7-18/h2-9,21,24-26H,10-16H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol has a molecular weight of 355.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 10473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).