[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate

C21H21N3O5 — CID 23860497

IUPAC[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C21H21N3O5/c1-4-18(20(25)24-16-10-9-13(27-2)11-19(16)28-3)29-21(26)17-12-22-14-7-5-6-8-15(14)23-17/h5-12,18H,4H2,1-3H3,(H,24,25)
InChIKeyLERUEXLKLPSDOM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.22
Rot. Bonds7

About [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate

[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate (PubChem CID 23860497) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate
PubChem CID23860497
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C21H21N3O5/c1-4-18(20(25)24-16-10-9-13(27-2)11-19(16)28-3)29-21(26)17-12-22-14-7-5-6-8-15(14)23-17/h5-12,18H,4H2,1-3H3,(H,24,25)
InChIKeyLERUEXLKLPSDOM-UHFFFAOYSA-N
XLogP3.22
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 17417789
[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23944221
(2S)-N-(2,4-dimethoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 94020229
N-(2,4-dimethoxyphenyl)-2-(4-ethylphenoxy)butanamide
CID 132652445
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate
CID 23944309
(2R)-N-(2,4-dimethoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 93487599
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenoxy)butanamide
CID 99956520
(2S)-2-(4-chlorophenoxy)-N-(2,4-dimethoxyphenyl)butanamide
CID 9173271
(2S)-N-(2,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 93486925
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2,4-dimethoxyphenyl)butanamide
CID 23970274
N-(2,4-dimethoxyphenyl)-2-(2-ethylphenoxy)propanamide
CID 46763983

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate (CID 23860497) is [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate is CCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is LERUEXLKLPSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-18(20(25)24-16-10-9-13(27-2)11-19(16)28-3)29-21(26)17-12-22-14-7-5-6-8-15(14)23-17/h5-12,18H,4H2,1-3H3,(H,24,25).
What are the key properties of [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate?
[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23860497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).