6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione

C18H17N3O3 — CID 44588198

IUPAC6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione
SMILESCCOc1ccc(NC2=CC(=O)c3nc(C)c(C)nc3C2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-4-24-13-7-5-12(6-8-13)21-14-9-15(22)16-17(18(14)23)20-11(3)10(2)19-16/h5-9,21H,4H2,1-3H3
InChIKeyGEGGVVAIOIIKBL-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.87
Rot. Bonds4

About 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione

6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione (PubChem CID 44588198) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione.

Molecular Properties

Compound Name6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione
PubChem CID44588198
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione
SMILESCCOc1ccc(NC2=CC(=O)c3nc(C)c(C)nc3C2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-4-24-13-7-5-12(6-8-13)21-14-9-15(22)16-17(18(14)23)20-11(3)10(2)19-16/h5-9,21H,4H2,1-3H3
InChIKeyGEGGVVAIOIIKBL-UHFFFAOYSA-N
XLogP2.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione?
The IUPAC name of 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione (CID 44588198) is 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione.
What is the SMILES notation for 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione?
The canonical SMILES for 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione is CCOc1ccc(NC2=CC(=O)c3nc(C)c(C)nc3C2=O)cc1.
What is the InChIKey of 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione?
The InChIKey is GEGGVVAIOIIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-4-24-13-7-5-12(6-8-13)21-14-9-15(22)16-17(18(14)23)20-11(3)10(2)19-16/h5-9,21H,4H2,1-3H3.
What are the key properties of 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione?
6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione has a molecular weight of 323.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyanilino)-2,3-dimethylquinoxaline-5,8-dione is sourced from PubChem (CID 44588198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).