2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid

C21H21N3O4 — CID 176885160

IUPAC2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid
SMILESCc1cc2nc(C(=O)Nc3c(C)ccc(C(=O)O)c3C)c(=O)n(C)c2cc1C
InChIInChI=1S/C21H21N3O4/c1-10-6-7-14(21(27)28)13(4)17(10)23-19(25)18-20(26)24(5)16-9-12(3)11(2)8-15(16)22-18/h6-9H,1-5H3,(H,23,25)(H,27,28)
InChIKeyMZXWHMQSVFRPDT-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.12
Rot. Bonds3

About 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid

2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid (PubChem CID 176885160) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid
PubChem CID176885160
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid
SMILESCc1cc2nc(C(=O)Nc3c(C)ccc(C(=O)O)c3C)c(=O)n(C)c2cc1C
InChIInChI=1S/C21H21N3O4/c1-10-6-7-14(21(27)28)13(4)17(10)23-19(25)18-20(26)24(5)16-9-12(3)11(2)8-15(16)22-18/h6-9H,1-5H3,(H,23,25)(H,27,28)
InChIKeyMZXWHMQSVFRPDT-UHFFFAOYSA-N
XLogP3.12
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

N-(4-ethylphenyl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249288
N-(2,4-dimethoxyphenyl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249305
N-(3-chloro-4-fluorophenyl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249302
N-(2,6-dimethylphenyl)-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46365020
4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 175952260
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249297
N-(4-chloro-2-methoxy-5-methylphenyl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249264
3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
CID 118174949
N,4-diethyl-6,7-dimethyl-3-oxoquinoxaline-2-carboxamide
CID 53016085
2,4-dimethyl-3-(methylamino)benzoic acid
CID 144869616
1,6,7-trimethyl-2-oxoquinoline-4-carboxylic acid
CID 82184260
N-(4-methylphenyl)-3-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324586

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid (CID 176885160) is 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid is Cc1cc2nc(C(=O)Nc3c(C)ccc(C(=O)O)c3C)c(=O)n(C)c2cc1C.
What is the InChIKey of 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid?
The InChIKey is MZXWHMQSVFRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-10-6-7-14(21(27)28)13(4)17(10)23-19(25)18-20(26)24(5)16-9-12(3)11(2)8-15(16)22-18/h6-9H,1-5H3,(H,23,25)(H,27,28).
What are the key properties of 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid?
2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[(4,6,7-trimethyl-3-oxoquinoxaline-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 176885160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).