3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one

C24H31NO — CID 21488719

IUPAC3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one
SMILESCCCCCCC1CC(c2ccc(C)cc2)CN(c2ccccc2)C1=O
InChIInChI=1S/C24H31NO/c1-3-4-5-7-10-21-17-22(20-15-13-19(2)14-16-20)18-25(24(21)26)23-11-8-6-9-12-23/h6,8-9,11-16,21-22H,3-5,7,10,17-18H2,1-2H3
InChIKeyDEBDORAJRGPENV-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.10
Rot. Bonds7

About 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one

3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one (PubChem CID 21488719) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one
PubChem CID21488719
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one
SMILESCCCCCCC1CC(c2ccc(C)cc2)CN(c2ccccc2)C1=O
InChIInChI=1S/C24H31NO/c1-3-4-5-7-10-21-17-22(20-15-13-19(2)14-16-20)18-25(24(21)26)23-11-8-6-9-12-23/h6,8-9,11-16,21-22H,3-5,7,10,17-18H2,1-2H3
InChIKeyDEBDORAJRGPENV-UHFFFAOYSA-N
XLogP6.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one?
The IUPAC name of 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one (CID 21488719) is 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one.
What is the SMILES notation for 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one?
The canonical SMILES for 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one is CCCCCCC1CC(c2ccc(C)cc2)CN(c2ccccc2)C1=O.
What is the InChIKey of 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one?
The InChIKey is DEBDORAJRGPENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-3-4-5-7-10-21-17-22(20-15-13-19(2)14-16-20)18-25(24(21)26)23-11-8-6-9-12-23/h6,8-9,11-16,21-22H,3-5,7,10,17-18H2,1-2H3.
What are the key properties of 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one?
3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one has a molecular weight of 349.52 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(4-methylphenyl)-1-phenylpiperidin-2-one is sourced from PubChem (CID 21488719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).