[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate

C22H21N3O5 — CID 23888262

IUPAC[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)OC(=O)c2cccc3nccnc23)cc1
InChIInChI=1S/C22H21N3O5/c1-3-18(20(26)25-15-10-8-14(9-11-15)21(27)29-4-2)30-22(28)16-6-5-7-17-19(16)24-13-12-23-17/h5-13,18H,3-4H2,1-2H3,(H,25,26)
InChIKeyISTYZRMSYJMMHD-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.38
Rot. Bonds7

About [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate

[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate (PubChem CID 23888262) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
PubChem CID23888262
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)OC(=O)c2cccc3nccnc23)cc1
InChIInChI=1S/C22H21N3O5/c1-3-18(20(26)25-15-10-8-14(9-11-15)21(27)29-4-2)30-22(28)16-6-5-7-17-19(16)24-13-12-23-17/h5-13,18H,3-4H2,1-2H3,(H,25,26)
InChIKeyISTYZRMSYJMMHD-UHFFFAOYSA-N
XLogP3.38
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916006
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23971966
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
CID 2964289
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23943940
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916064
(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The IUPAC name of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate (CID 23888262) is [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate.
What is the SMILES notation for [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The canonical SMILES for [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate is CCOC(=O)c1ccc(NC(=O)C(CC)OC(=O)c2cccc3nccnc23)cc1.
What is the InChIKey of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The InChIKey is ISTYZRMSYJMMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-18(20(26)25-15-10-8-14(9-11-15)21(27)29-4-2)30-22(28)16-6-5-7-17-19(16)24-13-12-23-17/h5-13,18H,3-4H2,1-2H3,(H,25,26).
What are the key properties of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate is sourced from PubChem (CID 23888262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).