2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C21H22N4O3 — CID 70665292

IUPAC2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-12(2)25(4)20-19(14-5-8-16(9-6-14)22-13(3)26)23-17-10-7-15(21(27)28)11-18(17)24-20/h5-12H,1-4H3,(H,22,26)(H,27,28)
InChIKeyDTCGHNJHIKLFGT-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.80
Rot. Bonds5

About 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 70665292) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID70665292
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-12(2)25(4)20-19(14-5-8-16(9-6-14)22-13(3)26)23-17-10-7-15(21(27)28)11-18(17)24-20/h5-12H,1-4H3,(H,22,26)(H,27,28)
InChIKeyDTCGHNJHIKLFGT-UHFFFAOYSA-N
XLogP3.80
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 86670556
2-(2-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 50991308
2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid
CID 70664881
sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
CID 158584817
propyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70661315
methyl 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylate
CID 70664837
3-[[(2R)-butan-2-yl]-methylamino]-N-tert-butyl-2-(4-fluorophenyl)quinoxaline-6-carboxamide
CID 70654277
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
methyl 3-[methyl(propan-2-yl)amino]-2-(3-phenylfuran-2-yl)quinoxaline-6-carboxylate
CID 70665079
methyl 2-(7-methoxycarbonylquinoxalin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70664658

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 70665292) is 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is DTCGHNJHIKLFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)25(4)20-19(14-5-8-16(9-6-14)22-13(3)26)23-17-10-7-15(21(27)28)11-18(17)24-20/h5-12H,1-4H3,(H,22,26)(H,27,28).
What are the key properties of 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70665292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).