2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one

C16H19NO — CID 575623

IUPAC2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one
SMILESCC1C(=O)CCN(CC#Cc2ccccc2)C1C
InChIInChI=1S/C16H19NO/c1-13-14(2)17(12-10-16(13)18)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,10-12H2,1-2H3
InChIKeyJDZCKHMDNBZPDT-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.34
Rot. Bonds1

About 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one

2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one (PubChem CID 575623) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one
PubChem CID575623
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one
SMILESCC1C(=O)CCN(CC#Cc2ccccc2)C1C
InChIInChI=1S/C16H19NO/c1-13-14(2)17(12-10-16(13)18)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,10-12H2,1-2H3
InChIKeyJDZCKHMDNBZPDT-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one?
The IUPAC name of 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one (CID 575623) is 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one.
What is the SMILES notation for 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one?
The canonical SMILES for 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one is CC1C(=O)CCN(CC#Cc2ccccc2)C1C.
What is the InChIKey of 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one?
The InChIKey is JDZCKHMDNBZPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-13-14(2)17(12-10-16(13)18)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,10-12H2,1-2H3.
What are the key properties of 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one?
2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one has a molecular weight of 241.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one is sourced from PubChem (CID 575623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).