(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C24H32N2O3 — CID 95200235

IUPAC(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNCCc3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C24H32N2O3/c1-18(2)21-8-4-20(5-9-21)16-26-15-3-13-24(29,23(26)28)17-25-14-12-19-6-10-22(27)11-7-19/h4-11,18,25,27,29H,3,12-17H2,1-2H3/t24-/m0/s1
InChIKeyZOOOMHWQAKFGTI-DEOSSOPVSA-N
MW396.53 g/mol
LogP3.20
Rot. Bonds8

About (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95200235) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95200235
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNCCc3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C24H32N2O3/c1-18(2)21-8-4-20(5-9-21)16-26-15-3-13-24(29,23(26)28)17-25-14-12-19-6-10-22(27)11-7-19/h4-11,18,25,27,29H,3,12-17H2,1-2H3/t24-/m0/s1
InChIKeyZOOOMHWQAKFGTI-DEOSSOPVSA-N
XLogP3.20
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95200235) is (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CNCCc3ccc(O)cc3)C2=O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is ZOOOMHWQAKFGTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-18(2)21-8-4-20(5-9-21)16-26-15-3-13-24(29,23(26)28)17-25-14-12-19-6-10-22(27)11-7-19/h4-11,18,25,27,29H,3,12-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 396.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95200235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).