3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

C23H29FN2O2 — CID 56756727

IUPAC3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCc1ccc(C)c(CCNCC2(O)CCCN(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C23H29FN2O2/c1-17-4-5-18(2)20(14-17)10-12-25-16-23(28)11-3-13-26(22(23)27)15-19-6-8-21(24)9-7-19/h4-9,14,25,28H,3,10-13,15-16H2,1-2H3
InChIKeyGZTILPODXNXDOS-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.13
Rot. Bonds7

About 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 56756727) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID56756727
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCc1ccc(C)c(CCNCC2(O)CCCN(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C23H29FN2O2/c1-17-4-5-18(2)20(14-17)10-12-25-16-23(28)11-3-13-26(22(23)27)15-19-6-8-21(24)9-7-19/h4-9,14,25,28H,3,10-13,15-16H2,1-2H3
InChIKeyGZTILPODXNXDOS-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(2-methylpropylamino)methyl]piperidin-2-one
CID 25366923
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]piperidin-2-one
CID 45204911
(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 95213454
(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42528175
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833
(3S)-3-[(cyclobutylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 26396288
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one
CID 95201048
(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95200235
2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
CID 56746440
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759993

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 56756727) is 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is Cc1ccc(C)c(CCNCC2(O)CCCN(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is GZTILPODXNXDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-17-4-5-18(2)20(14-17)10-12-25-16-23(28)11-3-13-26(22(23)27)15-19-6-8-21(24)9-7-19/h4-9,14,25,28H,3,10-13,15-16H2,1-2H3.
What are the key properties of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 384.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 56756727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).