[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate

C22H22N2O4 — CID 8971338

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCN(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c1-24(15-5-14-23)21(26)16-28-22(27)13-12-20(25)19-10-8-18(9-11-19)17-6-3-2-4-7-17/h2-4,6-11H,5,12-13,15-16H2,1H3
InChIKeyAYEWWNBQWWCHEE-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.23
Rot. Bonds9

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 8971338) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID8971338
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCN(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c1-24(15-5-14-23)21(26)16-28-22(27)13-12-20(25)19-10-8-18(9-11-19)17-6-3-2-4-7-17/h2-4,6-11H,5,12-13,15-16H2,1H3
InChIKeyAYEWWNBQWWCHEE-UHFFFAOYSA-N
XLogP3.23
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate (CID 8971338) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate is CN(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is AYEWWNBQWWCHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-24(15-5-14-23)21(26)16-28-22(27)13-12-20(25)19-10-8-18(9-11-19)17-6-3-2-4-7-17/h2-4,6-11H,5,12-13,15-16H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 378.43 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 8971338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).