[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate

C19H17N3O3 — CID 23971966

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2cccc3nccnc23)c1
InChIInChI=1S/C19H17N3O3/c1-12-5-3-6-14(11-12)22-18(23)13(2)25-19(24)15-7-4-8-16-17(15)21-10-9-20-16/h3-11,13H,1-2H3,(H,22,23)
InChIKeyWPLGAZVZMVCGOS-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.12
Rot. Bonds4

About [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate

[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate (PubChem CID 23971966) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
PubChem CID23971966
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2cccc3nccnc23)c1
InChIInChI=1S/C19H17N3O3/c1-12-5-3-6-14(11-12)22-18(23)13(2)25-19(24)15-7-4-8-16-17(15)21-10-9-20-16/h3-11,13H,1-2H3,(H,22,23)
InChIKeyWPLGAZVZMVCGOS-UHFFFAOYSA-N
XLogP3.12
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916006
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916064
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23803011
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23943940
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653379
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
CID 95635835

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate (CID 23971966) is [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate is Cc1cccc(NC(=O)C(C)OC(=O)c2cccc3nccnc23)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate?
The InChIKey is WPLGAZVZMVCGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-5-3-6-14(11-12)22-18(23)13(2)25-19(24)15-7-4-8-16-17(15)21-10-9-20-16/h3-11,13H,1-2H3,(H,22,23).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate?
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate is sourced from PubChem (CID 23971966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).