[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate

C21H22N2O3 — CID 16528025

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate
SMILESCN(CCC#N)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-23(14-8-13-22)20(24)16-26-21(25)15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,14-16H2,1H3
InChIKeyWDJYDOHYZZWCOT-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.12
Rot. Bonds8

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 16528025) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID16528025
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate
SMILESCN(CCC#N)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-23(14-8-13-22)20(24)16-26-21(25)15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,14-16H2,1H3
InChIKeyWDJYDOHYZZWCOT-UHFFFAOYSA-N
XLogP3.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-(1-phenylethoxy)acetamide
CID 43289517
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708478
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 7229331
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380366
N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-N-methylacetamide
CID 95308677
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 4000797

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate (CID 16528025) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate is CN(CCC#N)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is WDJYDOHYZZWCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23(14-8-13-22)20(24)16-26-21(25)15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,14-16H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 350.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 16528025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).