1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione

C12H16N4O4 — CID 119403829

IUPAC1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2CCNCC2)C1=O
InChIInChI=1S/C12H16N4O4/c1-2-5-15-10(18)11(19)16(12(15)20)8-9(17)14-6-3-13-4-7-14/h2,13H,1,3-8H2
InChIKeyKWUSTSXKMKBJNW-UHFFFAOYSA-N
MW280.28 g/mol
LogP-1.61
Rot. Bonds4

About 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione

1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione (PubChem CID 119403829) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
PubChem CID119403829
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2CCNCC2)C1=O
InChIInChI=1S/C12H16N4O4/c1-2-5-15-10(18)11(19)16(12(15)20)8-9(17)14-6-3-13-4-7-14/h2,13H,1,3-8H2
InChIKeyKWUSTSXKMKBJNW-UHFFFAOYSA-N
XLogP-1.61
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
The IUPAC name of 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione (CID 119403829) is 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione is C=CCN1C(=O)C(=O)N(CC(=O)N2CCNCC2)C1=O.
What is the InChIKey of 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
The InChIKey is KWUSTSXKMKBJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-2-5-15-10(18)11(19)16(12(15)20)8-9(17)14-6-3-13-4-7-14/h2,13H,1,3-8H2.
What are the key properties of 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione has a molecular weight of 280.28 g/mol, XLogP of -1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione is sourced from PubChem (CID 119403829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).