[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C22H21ClN2O3 — CID 9009329

IUPAC[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(C)cc1
InChIInChI=1S/C22H21ClN2O3/c1-3-18(15-10-8-14(2)9-11-15)25-21(26)13-28-22(27)17-12-20(23)24-19-7-5-4-6-16(17)19/h4-12,18H,3,13H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyIZIHLIAEFPDPAB-GOSISDBHSA-N
MW396.87 g/mol
LogP4.62
Rot. Bonds6

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009329) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009329
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(C)cc1
InChIInChI=1S/C22H21ClN2O3/c1-3-18(15-10-8-14(2)9-11-15)25-21(26)13-28-22(27)17-12-20(23)24-19-7-5-4-6-16(17)19/h4-12,18H,3,13H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyIZIHLIAEFPDPAB-GOSISDBHSA-N
XLogP4.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009993
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849352
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812584
[2-(butan-2-ylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 18074137
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 7795470
N-[1-(4-methylphenyl)propyl]-2-phenylquinoline-4-carboxamide
CID 3306619
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838158

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009329) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is CC[C@@H](NC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is IZIHLIAEFPDPAB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-3-18(15-10-8-14(2)9-11-15)25-21(26)13-28-22(27)17-12-20(23)24-19-7-5-4-6-16(17)19/h4-12,18H,3,13H2,1-2H3,(H,25,26)/t18-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).