[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate

C22H22N2O3 — CID 16540465

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-16(11-12-17-7-3-2-4-8-17)23-21(25)15-27-22(26)20-14-13-18-9-5-6-10-19(18)24-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,23,25)
InChIKeyPYPAUTJRTCPHFD-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.53
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate (PubChem CID 16540465) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
PubChem CID16540465
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-16(11-12-17-7-3-2-4-8-17)23-21(25)15-27-22(26)20-14-13-18-9-5-6-10-19(18)24-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,23,25)
InChIKeyPYPAUTJRTCPHFD-UHFFFAOYSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 95795069
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812584

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate (CID 16540465) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate?
The InChIKey is PYPAUTJRTCPHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16(11-12-17-7-3-2-4-8-17)23-21(25)15-27-22(26)20-14-13-18-9-5-6-10-19(18)24-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate is sourced from PubChem (CID 16540465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).