3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid

C21H21N3O3 — CID 21438891

IUPAC3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
SMILESCCN(CC)c1ccc(C(=O)c2nc3ccccc3nc2C(=O)O)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-4-24(5-2)14-10-11-15(13(3)12-14)20(25)18-19(21(26)27)23-17-9-7-6-8-16(17)22-18/h6-12H,4-5H2,1-3H3,(H,26,27)
InChIKeyCXMJISFYVURLRS-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.71
Rot. Bonds6

About 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid

3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid (PubChem CID 21438891) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
PubChem CID21438891
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
SMILESCCN(CC)c1ccc(C(=O)c2nc3ccccc3nc2C(=O)O)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-4-24(5-2)14-10-11-15(13(3)12-14)20(25)18-19(21(26)27)23-17-9-7-6-8-16(17)22-18/h6-12H,4-5H2,1-3H3,(H,26,27)
InChIKeyCXMJISFYVURLRS-UHFFFAOYSA-N
XLogP3.71
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436
(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
CID 167297529
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
4-[3-(dimethylamino)propyl-ethylamino]-2-methylbenzoic acid
CID 102993991
1-[2-benzoyl-5-(diethylamino)phenyl]ethanone
CID 151104618
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate
CID 142905842
2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
CID 67893360
4-(N-ethyl-2-fluoroanilino)-2-methylbenzoic acid
CID 62135800
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414
2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid
CID 22763612
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid?
The IUPAC name of 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid (CID 21438891) is 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid is CCN(CC)c1ccc(C(=O)c2nc3ccccc3nc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid?
The InChIKey is CXMJISFYVURLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-24(5-2)14-10-11-15(13(3)12-14)20(25)18-19(21(26)27)23-17-9-7-6-8-16(17)22-18/h6-12H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid?
3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 21438891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).