5-benzyl-2-prop-2-enyliminoimidazolidin-4-one

C13H15N3O — CID 136760003

IUPAC5-benzyl-2-prop-2-enyliminoimidazolidin-4-one
SMILESC=CC/N=C1\NC(=O)C(Cc2ccccc2)N1
InChIInChI=1S/C13H15N3O/c1-2-8-14-13-15-11(12(17)16-13)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,14,15,16,17)
InChIKeyJAQVEKMYTPMEBI-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.86
Rot. Bonds4

About 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one

5-benzyl-2-prop-2-enyliminoimidazolidin-4-one (PubChem CID 136760003) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-prop-2-enyliminoimidazolidin-4-one
PubChem CID136760003
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-benzyl-2-prop-2-enyliminoimidazolidin-4-one
SMILESC=CC/N=C1\NC(=O)C(Cc2ccccc2)N1
InChIInChI=1S/C13H15N3O/c1-2-8-14-13-15-11(12(17)16-13)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,14,15,16,17)
InChIKeyJAQVEKMYTPMEBI-UHFFFAOYSA-N
XLogP0.86
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one?
The IUPAC name of 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one (CID 136760003) is 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one.
What is the SMILES notation for 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one?
The canonical SMILES for 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one is C=CC/N=C1\NC(=O)C(Cc2ccccc2)N1.
What is the InChIKey of 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one?
The InChIKey is JAQVEKMYTPMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-8-14-13-15-11(12(17)16-13)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,14,15,16,17).
What are the key properties of 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one?
5-benzyl-2-prop-2-enyliminoimidazolidin-4-one has a molecular weight of 229.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-prop-2-enyliminoimidazolidin-4-one is sourced from PubChem (CID 136760003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).