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

C22H30ClNO3 — CID 70046577

IUPAC1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
SMILESCc1ccc(CC2(O)CCN(CC(O)Cc3ccc(O)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H29NO3.ClH/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;1H
InChIKeyHAGMEZBUPIPSBN-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.10
Rot. Bonds6

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

1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride (PubChem CID 70046577) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
PubChem CID70046577
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
SMILESCc1ccc(CC2(O)CCN(CC(O)Cc3ccc(O)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H29NO3.ClH/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;1H
InChIKeyHAGMEZBUPIPSBN-UHFFFAOYSA-N
XLogP3.10
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride?
The IUPAC name of 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride (CID 70046577) is 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride.
What is the SMILES notation for 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride?
The canonical SMILES for 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride is Cc1ccc(CC2(O)CCN(CC(O)Cc3ccc(O)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride?
The InChIKey is HAGMEZBUPIPSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3.ClH/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;1H.
What are the key properties of 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride?
1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride is sourced from PubChem (CID 70046577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).