[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate

C21H20N2O3 — CID 95795069

IUPAC[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O3/c1-14-7-9-16(10-8-14)15(2)22-20(24)13-26-21(25)19-12-11-17-5-3-4-6-18(17)23-19/h3-12,15H,13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyDNIBAXPYIIICED-HNNXBMFYSA-N
MW348.40 g/mol
LogP3.58
Rot. Bonds5

About [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 95795069) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID95795069
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O3/c1-14-7-9-16(10-8-14)15(2)22-20(24)13-26-21(25)19-12-11-17-5-3-4-6-18(17)23-19/h3-12,15H,13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyDNIBAXPYIIICED-HNNXBMFYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812584
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
CID 16540465
[2-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812672
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
CID 7813108
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate (CID 95795069) is [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is DNIBAXPYIIICED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-7-9-16(10-8-14)15(2)22-20(24)13-26-21(25)19-12-11-17-5-3-4-6-18(17)23-19/h3-12,15H,13H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 95795069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).