ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate

C18H22N2O4 — CID 11558991

IUPACethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate
SMILESC=CCC1(CCC(=O)OCC)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c1-3-11-18(12-10-15(21)24-4-2)16(22)20(17(23)19-18)13-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3,(H,19,23)
InChIKeyYSUPPZWDVGPXHQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.40
Rot. Bonds8

About ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate

ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate (PubChem CID 11558991) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate
PubChem CID11558991
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate
SMILESC=CCC1(CCC(=O)OCC)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c1-3-11-18(12-10-15(21)24-4-2)16(22)20(17(23)19-18)13-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3,(H,19,23)
InChIKeyYSUPPZWDVGPXHQ-UHFFFAOYSA-N
XLogP2.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate?
The IUPAC name of ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate (CID 11558991) is ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate is C=CCC1(CCC(=O)OCC)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate?
The InChIKey is YSUPPZWDVGPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-11-18(12-10-15(21)24-4-2)16(22)20(17(23)19-18)13-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3,(H,19,23).
What are the key properties of ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate?
ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate has a molecular weight of 330.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate is sourced from PubChem (CID 11558991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).