1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one

C16H17NO — CID 131877327

IUPAC1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one
SMILESO=C(C#CC=CN1CCCCC1)c1ccccc1
InChIInChI=1S/C16H17NO/c18-16(15-9-3-1-4-10-15)11-5-8-14-17-12-6-2-7-13-17/h1,3-4,8-10,14H,2,6-7,12-13H2
InChIKeyJPICSFUATSMDMO-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.87
Rot. Bonds2

About 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one

1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one (PubChem CID 131877327) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one.

Molecular Properties

Compound Name1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one
PubChem CID131877327
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one
SMILESO=C(C#CC=CN1CCCCC1)c1ccccc1
InChIInChI=1S/C16H17NO/c18-16(15-9-3-1-4-10-15)11-5-8-14-17-12-6-2-7-13-17/h1,3-4,8-10,14H,2,6-7,12-13H2
InChIKeyJPICSFUATSMDMO-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
1-[(E)-2-phenylethenyl]azepane
CID 146169339
phenyl 3-(azocan-1-yl)prop-2-enoate
CID 2751342
1-phenylpenta-2,4-diyn-1-one
CID 592950
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
3-chloro-1-phenylprop-2-yn-1-one
CID 15335754
1-(4-phenylphenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 1322238
S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
CID 140676617
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
iodomethane;1-[(E)-2-phenylethenyl]piperidine
CID 20839071
2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
CID 162075067

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one?
The IUPAC name of 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one (CID 131877327) is 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one.
What is the SMILES notation for 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one?
The canonical SMILES for 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one is O=C(C#CC=CN1CCCCC1)c1ccccc1.
What is the InChIKey of 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one?
The InChIKey is JPICSFUATSMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c18-16(15-9-3-1-4-10-15)11-5-8-14-17-12-6-2-7-13-17/h1,3-4,8-10,14H,2,6-7,12-13H2.
What are the key properties of 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one?
1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one has a molecular weight of 239.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-piperidin-1-ylpent-4-en-2-yn-1-one is sourced from PubChem (CID 131877327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).