[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate

C25H20N2O3 — CID 7812557

IUPAC[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc3ccccc3n2)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O3/c1-17-11-14-20(15-12-17)26-24(28)23(19-8-3-2-4-9-19)30-25(29)22-16-13-18-7-5-6-10-21(18)27-22/h2-16,23H,1H3,(H,26,28)/t23-/m1/s1
InChIKeyKWXHAMWTTGYRLB-HSZRJFAPSA-N
MW396.45 g/mol
LogP5.08
Rot. Bonds5

About [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate (PubChem CID 7812557) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
PubChem CID7812557
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc3ccccc3n2)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O3/c1-17-11-14-20(15-12-17)26-24(28)23(19-8-3-2-4-9-19)30-25(29)22-16-13-18-7-5-6-10-21(18)27-22/h2-16,23H,1H3,(H,26,28)/t23-/m1/s1
InChIKeyKWXHAMWTTGYRLB-HSZRJFAPSA-N
XLogP5.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7486114
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8546739
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548296
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate (CID 7812557) is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc3ccccc3n2)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The InChIKey is KWXHAMWTTGYRLB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17-11-14-20(15-12-17)26-24(28)23(19-8-3-2-4-9-19)30-25(29)22-16-13-18-7-5-6-10-21(18)27-22/h2-16,23H,1H3,(H,26,28)/t23-/m1/s1.
What are the key properties of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate is sourced from PubChem (CID 7812557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).