[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate

C21H20N2O4 — CID 46618709

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-26-17-11-9-16(10-12-17)22-20(24)14(2)27-21(25)19-13-8-15-6-4-5-7-18(15)23-19/h4-14H,3H2,1-2H3,(H,22,24)
InChIKeyIIVHEOJCFVHBMZ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.82
Rot. Bonds6

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 46618709) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID46618709
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-26-17-11-9-16(10-12-17)22-20(24)14(2)27-21(25)19-13-8-15-6-4-5-7-18(15)23-19/h4-14H,3H2,1-2H3,(H,22,24)
InChIKeyIIVHEOJCFVHBMZ-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
(4-ethoxyphenyl) quinoline-2-carboxylate
CID 1231895
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 43015219
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
CID 7812711
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 46618709) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is IIVHEOJCFVHBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-17-11-9-16(10-12-17)22-20(24)14(2)27-21(25)19-13-8-15-6-4-5-7-18(15)23-19/h4-14H,3H2,1-2H3,(H,22,24).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 46618709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).