1-phenyl-3-piperidin-1-ylprop-2-yn-1-one

C14H15NO — CID 116825702

IUPAC1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CN1CCCCC1)c1ccccc1
InChIInChI=1S/C14H15NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8H,2,5-6,10-11H2
InChIKeyYAGDXPZWDKHRAL-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.32
Rot. Bonds1

About 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one

1-phenyl-3-piperidin-1-ylprop-2-yn-1-one (PubChem CID 116825702) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
PubChem CID116825702
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CN1CCCCC1)c1ccccc1
InChIInChI=1S/C14H15NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8H,2,5-6,10-11H2
InChIKeyYAGDXPZWDKHRAL-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825593
1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one
CID 131877327
1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825668
1-phenylpenta-2,4-diyn-1-one
CID 592950
1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825716
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825867
3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
CID 116825640
3-chloro-1-phenylprop-2-yn-1-one
CID 15335754
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825742
2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
CID 162075067
(Z)-1,3-diphenyl-3-piperidin-1-ylprop-2-en-1-one
CID 6377486
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one (CID 116825702) is 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one is O=C(C#CN1CCCCC1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one?
The InChIKey is YAGDXPZWDKHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8H,2,5-6,10-11H2.
What are the key properties of 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one?
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-piperidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).