[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate

C21H20N2O3 — CID 9061835

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C21H20N2O3/c1-13-9-10-14(2)18(12-13)23-20(24)15(3)26-21(25)17-8-4-6-16-7-5-11-22-19(16)17/h4-12,15H,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyGNEKSDXVVMOUMH-OAHLLOKOSA-N
MW348.40 g/mol
LogP4.04
Rot. Bonds4

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate (PubChem CID 9061835) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
PubChem CID9061835
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C21H20N2O3/c1-13-9-10-14(2)18(12-13)23-20(24)15(3)26-21(25)17-8-4-6-16-7-5-11-22-19(16)17/h4-12,15H,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyGNEKSDXVVMOUMH-OAHLLOKOSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
1-(2,5-dimethylphenyl)-3-quinolin-8-ylurea
CID 48742637
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate
CID 9061930
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
CID 9061879
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061839
(2S)-2-(3-methylphenoxy)-N-quinolin-8-ylpropanamide
CID 8781732
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23971966
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975356
N-(2,5-dimethylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 1121409

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate (CID 9061835) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2cccc3cccnc23)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
The InChIKey is GNEKSDXVVMOUMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-9-10-14(2)18(12-13)23-20(24)15(3)26-21(25)17-8-4-6-16-7-5-11-22-19(16)17/h4-12,15H,1-3H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate is sourced from PubChem (CID 9061835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).