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

C20H21N3O3 — CID 50991209

IUPAC2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCOc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIInChI=1S/C20H21N3O3/c1-12(2)23(3)19-18(13-5-8-15(26-4)9-6-13)21-16-10-7-14(20(24)25)11-17(16)22-19/h5-12H,1-4H3,(H,24,25)
InChIKeyJSLJEZDXSJJQFG-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.85
Rot. Bonds5

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

2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991209) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991209
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCOc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIInChI=1S/C20H21N3O3/c1-12(2)23(3)19-18(13-5-8-15(26-4)9-6-13)21-16-10-7-14(20(24)25)11-17(16)22-19/h5-12H,1-4H3,(H,24,25)
InChIKeyJSLJEZDXSJJQFG-UHFFFAOYSA-N
XLogP3.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
1-Cyclohexyl-2-(4-hydroxy-phenyl)-1H-benzoimidazole-5-carboxylic acid
CID 135477944
2-[4-[(4-Tert-butylphenyl)methoxy]phenyl]-1-cyclopentyl-benzimidazole-5-carboxylic acid
CID 10116001
1-Cyclopentyl-2-[4-(4-methyl-benzyloxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 10137290
2-(4-Benzyloxyphenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 10158598

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991209) is 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is JSLJEZDXSJJQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)23(3)19-18(13-5-8-15(26-4)9-6-13)21-16-10-7-14(20(24)25)11-17(16)22-19/h5-12H,1-4H3,(H,24,25).
What are the key properties of 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).