[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C21H21N3O3 — CID 55391717

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C21H21N3O3/c1-12-7-5-6-8-17(12)24-20(25)15(4)27-21(26)16-9-10-18-19(11-16)23-14(3)13(2)22-18/h5-11,15H,1-4H3,(H,24,25)
InChIKeyBBWRAGZPVMERFC-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.74
Rot. Bonds4

About [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 55391717) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID55391717
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C21H21N3O3/c1-12-7-5-6-8-17(12)24-20(25)15(4)27-21(26)16-9-10-18-19(11-16)23-14(3)13(2)22-18/h5-11,15H,1-4H3,(H,24,25)
InChIKeyBBWRAGZPVMERFC-UHFFFAOYSA-N
XLogP3.74
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717161
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23773852
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 55391717) is [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1ccccc1NC(=O)C(C)OC(=O)c1ccc2nc(C)c(C)nc2c1.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is BBWRAGZPVMERFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-7-5-6-8-17(12)24-20(25)15(4)27-21(26)16-9-10-18-19(11-16)23-14(3)13(2)22-18/h5-11,15H,1-4H3,(H,24,25).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 55391717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).