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

C20H29N5O2 — CID 56758183

IUPAC3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCCC(O)(CNCCn3ccnn3)C2=O)cc1
InChIInChI=1S/C20H29N5O2/c1-16(2)18-6-4-17(5-7-18)14-24-11-3-8-20(27,19(24)26)15-21-9-12-25-13-10-22-23-25/h4-7,10,13,16,21,27H,3,8-9,11-12,14-15H2,1-2H3
InChIKeyOESBRMOXPQBTBE-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.54
Rot. Bonds8

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

3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one (PubChem CID 56758183) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
PubChem CID56758183
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCCC(O)(CNCCn3ccnn3)C2=O)cc1
InChIInChI=1S/C20H29N5O2/c1-16(2)18-6-4-17(5-7-18)14-24-11-3-8-20(27,19(24)26)15-21-9-12-25-13-10-22-23-25/h4-7,10,13,16,21,27H,3,8-9,11-12,14-15H2,1-2H3
InChIKeyOESBRMOXPQBTBE-UHFFFAOYSA-N
XLogP1.54
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56752244
3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759993
(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95217002
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 95196906
(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95200235
3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56719287
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
(3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95198222
2-[[(3S)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]-N-methylacetamide
CID 95225883
(3R)-3-[[(1-ethylimidazol-2-yl)methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95189027
(3S)-3-[(furan-3-ylmethylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95215168

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
The IUPAC name of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one (CID 56758183) is 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one.
What is the SMILES notation for 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
The canonical SMILES for 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one is CC(C)c1ccc(CN2CCCC(O)(CNCCn3ccnn3)C2=O)cc1.
What is the InChIKey of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
The InChIKey is OESBRMOXPQBTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-16(2)18-6-4-17(5-7-18)14-24-11-3-8-20(27,19(24)26)15-21-9-12-25-13-10-22-23-25/h4-7,10,13,16,21,27H,3,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one has a molecular weight of 371.49 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one is sourced from PubChem (CID 56758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).