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

C18H28N2O3 — CID 95217002

IUPAC(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNCCO)C2=O)cc1
InChIInChI=1S/C18H28N2O3/c1-14(2)16-6-4-15(5-7-16)12-20-10-3-8-18(23,17(20)22)13-19-9-11-21/h4-7,14,19,21,23H,3,8-13H2,1-2H3/t18-/m0/s1
InChIKeyQLXAVAVMRGIBMZ-SFHVURJKSA-N
MW320.43 g/mol
LogP1.25
Rot. Bonds7

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

(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95217002) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95217002
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNCCO)C2=O)cc1
InChIInChI=1S/C18H28N2O3/c1-14(2)16-6-4-15(5-7-16)12-20-10-3-8-18(23,17(20)22)13-19-9-11-21/h4-7,14,19,21,23H,3,8-13H2,1-2H3/t18-/m0/s1
InChIKeyQLXAVAVMRGIBMZ-SFHVURJKSA-N
XLogP1.25
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.25
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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Related Compounds

3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759993
(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95200235
3-[[(3R)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]propanamide
CID 95394237
(3R)-3-hydroxy-3-[(propan-2-ylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42595055
2-[[(3S)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]-N-methylacetamide
CID 95225883
(3S)-3-[(furan-3-ylmethylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95215168
(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42596036
3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56753939
(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95216214
3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56758183
3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56752244
N-tert-butyl-2-[[3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]acetamide
CID 56746288

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95217002) is (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CNCCO)C2=O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is QLXAVAVMRGIBMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)16-6-4-15(5-7-16)12-20-10-3-8-18(23,17(20)22)13-19-9-11-21/h4-7,14,19,21,23H,3,8-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 320.43 g/mol, XLogP of 1.25, 7 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-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95217002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).