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

C21H20N2O3 — CID 2358161

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O3/c1-3-15-8-11-17(12-9-15)22-20(24)14(2)26-21(25)19-13-10-16-6-4-5-7-18(16)23-19/h4-14H,3H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyCFWRKPNBWZBUHS-AWEZNQCLSA-N
MW348.40 g/mol
LogP3.98
Rot. Bonds5

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

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 2358161) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID2358161
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O3/c1-3-15-8-11-17(12-9-15)22-20(24)14(2)26-21(25)19-13-10-16-6-4-5-7-18(16)23-19/h4-14H,3H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyCFWRKPNBWZBUHS-AWEZNQCLSA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7776044
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7697782
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812845
[(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
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[(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
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 2358161) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is CFWRKPNBWZBUHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-15-8-11-17(12-9-15)22-20(24)14(2)26-21(25)19-13-10-16-6-4-5-7-18(16)23-19/h4-14H,3H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 2358161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).