2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate

C23H27N3O4 — CID 50765373

IUPAC2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate
SMILESCCOc1ccc(OCC)c(Nc2nc3ccccc3nc2C(=O)OCC(C)C)c1
InChIInChI=1S/C23H27N3O4/c1-5-28-16-11-12-20(29-6-2)19(13-16)26-22-21(23(27)30-14-15(3)4)24-17-9-7-8-10-18(17)25-22/h7-13,15H,5-6,14H2,1-4H3,(H,25,26)
InChIKeyOQJBZOVNNBOONZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.98
Rot. Bonds9

About 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate

2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate (PubChem CID 50765373) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate
PubChem CID50765373
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate
SMILESCCOc1ccc(OCC)c(Nc2nc3ccccc3nc2C(=O)OCC(C)C)c1
InChIInChI=1S/C23H27N3O4/c1-5-28-16-11-12-20(29-6-2)19(13-16)26-22-21(23(27)30-14-15(3)4)24-17-9-7-8-10-18(17)25-22/h7-13,15H,5-6,14H2,1-4H3,(H,25,26)
InChIKeyOQJBZOVNNBOONZ-UHFFFAOYSA-N
XLogP4.98
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-diethoxyphenyl)-3-(diethylamino)quinoxaline-2-carboxamide
CID 46365153
ethyl 3-(2,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50764997
[(2R)-oxolan-2-yl]methyl 3-(2-ethoxyanilino)quinoxaline-2-carboxylate
CID 94090855
ethyl 3-(5-fluoro-2-methylanilino)quinoxaline-2-carboxylate
CID 50764877
2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate
CID 50765377
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
5-(2,5-diethoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 64631499
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26702969
N-(2,5-diethoxyphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 36528919
N-(2,5-diethoxyphenyl)-2-methoxypropanamide
CID 47301395

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate (CID 50765373) is 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate is CCOc1ccc(OCC)c(Nc2nc3ccccc3nc2C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate?
The InChIKey is OQJBZOVNNBOONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-5-28-16-11-12-20(29-6-2)19(13-16)26-22-21(23(27)30-14-15(3)4)24-17-9-7-8-10-18(17)25-22/h7-13,15H,5-6,14H2,1-4H3,(H,25,26).
What are the key properties of 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate?
2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2,5-diethoxyanilino)quinoxaline-2-carboxylate is sourced from PubChem (CID 50765373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).