[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate

C21H22N2O4 — CID 46646312

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-12-4-7-17(13(2)10-12)23-20(25)14(3)27-21(26)16-5-8-18-15(11-16)6-9-19(24)22-18/h4-5,7-8,10-11,14H,6,9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyKMTAMSUUCVHHEY-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.37
Rot. Bonds4

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 46646312) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID46646312
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-12-4-7-17(13(2)10-12)23-20(25)14(3)27-21(26)16-5-8-18-15(11-16)6-9-19(24)22-18/h4-5,7-8,10-11,14H,6,9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyKMTAMSUUCVHHEY-UHFFFAOYSA-N
XLogP3.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate with MolForge

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101183
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101172
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18292999
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 42922466
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3337021

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (CID 46646312) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is KMTAMSUUCVHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12-4-7-17(13(2)10-12)23-20(25)14(3)27-21(26)16-5-8-18-15(11-16)6-9-19(24)22-18/h4-5,7-8,10-11,14H,6,9H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 46646312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).