[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate

C22H24N2O5 — CID 30801137

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(COC)cc2)cc1
InChIInChI=1S/C22H24N2O5/c1-3-28-20-11-9-19(10-12-20)24(14-4-13-23)21(25)16-29-22(26)18-7-5-17(6-8-18)15-27-2/h5-12H,3-4,14-16H2,1-2H3
InChIKeyKTZCWGKOYCRMPC-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.34
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 30801137) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID30801137
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(COC)cc2)cc1
InChIInChI=1S/C22H24N2O5/c1-3-28-20-11-9-19(10-12-20)24(14-4-13-23)21(25)16-29-22(26)18-7-5-17(6-8-18)15-27-2/h5-12H,3-4,14-16H2,1-2H3
InChIKeyKTZCWGKOYCRMPC-UHFFFAOYSA-N
XLogP3.34
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 16503076
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55309215
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 30801137) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(COC)cc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is KTZCWGKOYCRMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-28-20-11-9-19(10-12-20)24(14-4-13-23)21(25)16-29-22(26)18-7-5-17(6-8-18)15-27-2/h5-12H,3-4,14-16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 30801137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).