4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

C18H22N2O — CID 15014563

IUPAC4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CC(c2ccccc2)CN1CC#CCN1CCCC1
InChIInChI=1S/C18H22N2O/c21-18-14-17(16-8-2-1-3-9-16)15-20(18)13-7-6-12-19-10-4-5-11-19/h1-3,8-9,17H,4-5,10-15H2
InChIKeyXPECJSVPTHTMOJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.10
Rot. Bonds3

About 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 15014563) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID15014563
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CC(c2ccccc2)CN1CC#CCN1CCCC1
InChIInChI=1S/C18H22N2O/c21-18-14-17(16-8-2-1-3-9-16)15-20(18)13-7-6-12-19-10-4-5-11-19/h1-3,8-9,17H,4-5,10-15H2
InChIKeyXPECJSVPTHTMOJ-UHFFFAOYSA-N
XLogP2.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 15014563) is 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C1CC(c2ccccc2)CN1CC#CCN1CCCC1.
What is the InChIKey of 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is XPECJSVPTHTMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18-14-17(16-8-2-1-3-9-16)15-20(18)13-7-6-12-19-10-4-5-11-19/h1-3,8-9,17H,4-5,10-15H2.
What are the key properties of 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 282.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 15014563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).