4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one

C14H17N3O — CID 138390423

IUPAC4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC=C)C1C(C)c1ccccc1
InChIInChI=1S/C14H17N3O/c1-3-9-17-12(13(15)16-14(17)18)10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3,(H2,15,16,18)
InChIKeyNAQJETNTRSRWLN-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.35
Rot. Bonds4

About 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one

4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one (PubChem CID 138390423) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one.

Molecular Properties

Compound Name4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one
PubChem CID138390423
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC=C)C1C(C)c1ccccc1
InChIInChI=1S/C14H17N3O/c1-3-9-17-12(13(15)16-14(17)18)10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3,(H2,15,16,18)
InChIKeyNAQJETNTRSRWLN-UHFFFAOYSA-N
XLogP2.35
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.35
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 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one?
The IUPAC name of 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one (CID 138390423) is 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one.
What is the SMILES notation for 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one?
The canonical SMILES for 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one is [H]/N=C1\NC(=O)N(CC=C)C1C(C)c1ccccc1.
What is the InChIKey of 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one?
The InChIKey is NAQJETNTRSRWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-9-17-12(13(15)16-14(17)18)10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3,(H2,15,16,18).
What are the key properties of 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one?
4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-5-(1-phenylethyl)-1-prop-2-enylimidazolidin-2-one is sourced from PubChem (CID 138390423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).