[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate

C20H19N3O3 — CID 23744733

IUPAC[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2cnc3ccccc3n2)c1C
InChIInChI=1S/C20H19N3O3/c1-12-7-6-10-15(13(12)2)23-19(24)14(3)26-20(25)18-11-21-16-8-4-5-9-17(16)22-18/h4-11,14H,1-3H3,(H,23,24)
InChIKeyKEFVHBNGANMKOW-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.43
Rot. Bonds4

About [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate

[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate (PubChem CID 23744733) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
PubChem CID23744733
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2cnc3ccccc3n2)c1C
InChIInChI=1S/C20H19N3O3/c1-12-7-6-10-15(13(12)2)23-19(24)14(3)26-20(25)18-11-21-16-8-4-5-9-17(16)22-18/h4-11,14H,1-3H3,(H,23,24)
InChIKeyKEFVHBNGANMKOW-UHFFFAOYSA-N
XLogP3.43
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23860175
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23773941
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 5167095
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773833
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
N-(2,3-dimethylphenyl)-2-(2-ethylphenoxy)propanamide
CID 43907389
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
CID 7812711

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate (CID 23744733) is [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate is Cc1cccc(NC(=O)C(C)OC(=O)c2cnc3ccccc3n2)c1C.
What is the InChIKey of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is KEFVHBNGANMKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-7-6-10-15(13(12)2)23-19(24)14(3)26-20(25)18-11-21-16-8-4-5-9-17(16)22-18/h4-11,14H,1-3H3,(H,23,24).
What are the key properties of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23744733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).