1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one

C12H16N4O — CID 15065581

IUPAC1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one
SMILESCC(C#CCn1ccnc1)N1CCN(C)C1=O
InChIInChI=1S/C12H16N4O/c1-11(16-9-8-14(2)12(16)17)4-3-6-15-7-5-13-10-15/h5,7,10-11H,6,8-9H2,1-2H3
InChIKeyZREJTOFRAVTSBM-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.64
Rot. Bonds2

About 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one

1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one (PubChem CID 15065581) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one
PubChem CID15065581
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one
SMILESCC(C#CCn1ccnc1)N1CCN(C)C1=O
InChIInChI=1S/C12H16N4O/c1-11(16-9-8-14(2)12(16)17)4-3-6-15-7-5-13-10-15/h5,7,10-11H,6,8-9H2,1-2H3
InChIKeyZREJTOFRAVTSBM-UHFFFAOYSA-N
XLogP0.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one?
The IUPAC name of 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one (CID 15065581) is 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one?
The canonical SMILES for 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one is CC(C#CCn1ccnc1)N1CCN(C)C1=O.
What is the InChIKey of 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one?
The InChIKey is ZREJTOFRAVTSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-11(16-9-8-14(2)12(16)17)4-3-6-15-7-5-13-10-15/h5,7,10-11H,6,8-9H2,1-2H3.
What are the key properties of 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one?
1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one has a molecular weight of 232.29 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one is sourced from PubChem (CID 15065581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).