2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione

C21H22N4O3 — CID 173284644

IUPAC2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione
SMILESCCC/N=C1\Nc2ccccc2N2C(=O)N(c3ccc(OCC)cc3)C(=O)C12
InChIInChI=1S/C21H22N4O3/c1-3-13-22-19-18-20(26)24(14-9-11-15(12-10-14)28-4-2)21(27)25(18)17-8-6-5-7-16(17)23-19/h5-12,18H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyZTYIJQNIOVEOHN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione

2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione (PubChem CID 173284644) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione
PubChem CID173284644
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione
SMILESCCC/N=C1\Nc2ccccc2N2C(=O)N(c3ccc(OCC)cc3)C(=O)C12
InChIInChI=1S/C21H22N4O3/c1-3-13-22-19-18-20(26)24(14-9-11-15(12-10-14)28-4-2)21(27)25(18)17-8-6-5-7-16(17)23-19/h5-12,18H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyZTYIJQNIOVEOHN-UHFFFAOYSA-N
XLogP3.66
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione (CID 173284644) is 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione is CCC/N=C1\Nc2ccccc2N2C(=O)N(c3ccc(OCC)cc3)C(=O)C12.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione?
The InChIKey is ZTYIJQNIOVEOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-13-22-19-18-20(26)24(14-9-11-15(12-10-14)28-4-2)21(27)25(18)17-8-6-5-7-16(17)23-19/h5-12,18H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione?
2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-propylimino-3a,5-dihydroimidazo[1,5-a]quinoxaline-1,3-dione is sourced from PubChem (CID 173284644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).