[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C20H16Cl2N2O3 — CID 9009331

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc2ccccc12)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O3/c21-14-7-5-13(6-8-14)9-10-23-19(25)12-27-20(26)16-11-18(22)24-17-4-2-1-3-15(16)17/h1-8,11H,9-10,12H2,(H,23,25)
InChIKeyQVYZCZYVEKTZDC-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.06
Rot. Bonds6

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009331) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009331
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc2ccccc12)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O3/c21-14-7-5-13(6-8-14)9-10-23-19(25)12-27-20(26)16-11-18(22)24-17-4-2-1-3-15(16)17/h1-8,11H,9-10,12H2,(H,23,25)
InChIKeyQVYZCZYVEKTZDC-UHFFFAOYSA-N
XLogP4.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.06
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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825438
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2370691
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573453
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831616
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 4658233

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009331) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is O=C(COC(=O)c1cc(Cl)nc2ccccc12)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is QVYZCZYVEKTZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-14-7-5-13(6-8-14)9-10-23-19(25)12-27-20(26)16-11-18(22)24-17-4-2-1-3-15(16)17/h1-8,11H,9-10,12H2,(H,23,25).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 403.27 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).