[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

C20H18ClFN2O3 — CID 2108726

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H18ClFN2O3/c1-13-8-14(2)10-16(9-13)24(7-3-6-23)19(25)12-27-20(26)17-5-4-15(22)11-18(17)21/h4-5,8-11H,3,7,12H2,1-2H3
InChIKeyTZAJICMLSRSDGG-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.20
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2108726) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2108726
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H18ClFN2O3/c1-13-8-14(2)10-16(9-13)24(7-3-6-23)19(25)12-27-20(26)17-5-4-15(22)11-18(17)21/h4-5,8-11H,3,7,12H2,1-2H3
InChIKeyTZAJICMLSRSDGG-UHFFFAOYSA-N
XLogP4.20
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46646712
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644092
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 27561089

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2108726) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(F)cc2Cl)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is TZAJICMLSRSDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-13-8-14(2)10-16(9-13)24(7-3-6-23)19(25)12-27-20(26)17-5-4-15(22)11-18(17)21/h4-5,8-11H,3,7,12H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 388.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2108726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).