4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one

C21H23NO — CID 15831

IUPAC4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one
SMILESO=C(C=C(c1ccccc1)c1ccccc1)CN1CCCCC1
InChIInChI=1S/C21H23NO/c23-20(17-22-14-8-3-9-15-22)16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2
InChIKeyZSPHLUBNLUTWBV-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.17
Rot. Bonds5

About 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one

4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one (PubChem CID 15831) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one
PubChem CID15831
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one
SMILESO=C(C=C(c1ccccc1)c1ccccc1)CN1CCCCC1
InChIInChI=1S/C21H23NO/c23-20(17-22-14-8-3-9-15-22)16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2
InChIKeyZSPHLUBNLUTWBV-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one?
The IUPAC name of 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one (CID 15831) is 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one.
What is the SMILES notation for 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one?
The canonical SMILES for 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one is O=C(C=C(c1ccccc1)c1ccccc1)CN1CCCCC1.
What is the InChIKey of 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one?
The InChIKey is ZSPHLUBNLUTWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c23-20(17-22-14-8-3-9-15-22)16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2.
What are the key properties of 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one?
4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one has a molecular weight of 305.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one is sourced from PubChem (CID 15831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).