[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C24H20ClN3O3 — CID 24571166

IUPAC[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)ccc1Cl
InChIInChI=1S/C24H20ClN3O3/c1-17-15-20(10-11-21(17)25)28(14-4-13-26)23(29)16-31-24(30)12-9-19-8-7-18-5-2-3-6-22(18)27-19/h2-3,5-12,15H,4,14,16H2,1H3/b12-9+
InChIKeyLYZPPZOTVHKEPQ-FMIVXFBMSA-N
MW433.90 g/mol
LogP4.70
Rot. Bonds7

About [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 24571166) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID24571166
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)ccc1Cl
InChIInChI=1S/C24H20ClN3O3/c1-17-15-20(10-11-21(17)25)28(14-4-13-26)23(29)16-31-24(30)12-9-19-8-7-18-5-2-3-6-22(18)27-19/h2-3,5-12,15H,4,14,16H2,1H3/b12-9+
InChIKeyLYZPPZOTVHKEPQ-FMIVXFBMSA-N
XLogP4.70
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24602298
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 52569965
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46669797
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509758
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 24571166) is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is Cc1cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is LYZPPZOTVHKEPQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-17-15-20(10-11-21(17)25)28(14-4-13-26)23(29)16-31-24(30)12-9-19-8-7-18-5-2-3-6-22(18)27-19/h2-3,5-12,15H,4,14,16H2,1H3/b12-9+.
What are the key properties of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 433.90 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 24571166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).