1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione

C18H20N2O2 — CID 15014566

IUPAC1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(C#CCN1CCCC1)c1ccccc1
InChIInChI=1S/C18H20N2O2/c21-17-10-11-18(22)20(17)16(15-7-2-1-3-8-15)9-6-14-19-12-4-5-13-19/h1-3,7-8,16H,4-5,10-14H2
InChIKeyXYIJOTOXQIJOIN-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.98
Rot. Bonds3

About 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione

1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione (PubChem CID 15014566) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
PubChem CID15014566
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(C#CCN1CCCC1)c1ccccc1
InChIInChI=1S/C18H20N2O2/c21-17-10-11-18(22)20(17)16(15-7-2-1-3-8-15)9-6-14-19-12-4-5-13-19/h1-3,7-8,16H,4-5,10-14H2
InChIKeyXYIJOTOXQIJOIN-UHFFFAOYSA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione (CID 15014566) is 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1C(C#CCN1CCCC1)c1ccccc1.
What is the InChIKey of 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione?
The InChIKey is XYIJOTOXQIJOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-17-10-11-18(22)20(17)16(15-7-2-1-3-8-15)9-6-14-19-12-4-5-13-19/h1-3,7-8,16H,4-5,10-14H2.
What are the key properties of 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione?
1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione has a molecular weight of 296.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 15014566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).