[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

C24H19ClN4O3 — CID 30395614

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C24H19ClN4O3/c25-20-9-3-1-8-18(20)22-15-19(17-7-2-4-10-21(17)28-22)24(31)32-16-23(30)29(13-5-11-26)14-6-12-27/h1-4,7-10,15H,5-6,13-14,16H2
InChIKeyXLLNLOBCGJULHU-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.37
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 30395614) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID30395614
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C24H19ClN4O3/c25-20-9-3-1-8-18(20)22-15-19(17-7-2-4-10-21(17)28-22)24(31)32-16-23(30)29(13-5-11-26)14-6-12-27/h1-4,7-10,15H,5-6,13-14,16H2
InChIKeyXLLNLOBCGJULHU-UHFFFAOYSA-N
XLogP4.37
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2092168
(2-amino-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2373664
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8663404
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 16569056
benzhydryl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126189047
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide
CID 2379084
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3993982
1,2,4-oxadiazol-3-ylmethyl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 17493068
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8648992

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 30395614) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is XLLNLOBCGJULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c25-20-9-3-1-8-18(20)22-15-19(17-7-2-4-10-21(17)28-22)24(31)32-16-23(30)29(13-5-11-26)14-6-12-27/h1-4,7-10,15H,5-6,13-14,16H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 30395614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).