[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate

C23H21N3O5 — CID 16533251

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O5/c24-12-4-14-26(15-5-13-25)21(27)16-31-22(28)17-30-20-10-8-19(9-11-20)23(29)18-6-2-1-3-7-18/h1-3,6-11H,4-5,14-17H2
InChIKeyJBRXZGUIGKCJHS-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.50
Rot. Bonds11

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate (PubChem CID 16533251) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
PubChem CID16533251
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O5/c24-12-4-14-26(15-5-13-25)21(27)16-31-22(28)17-30-20-10-8-19(9-11-20)23(29)18-6-2-1-3-7-18/h1-3,6-11H,4-5,14-17H2
InChIKeyJBRXZGUIGKCJHS-UHFFFAOYSA-N
XLogP2.50
TPSA120.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyanomethyl 2-(4-benzoylphenoxy)acetate
CID 2596653
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925466
2-(4-benzoylphenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 58434171
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316955
N,N-bis(2-cyanoethyl)-2-(2-phenoxyethoxy)acetamide
CID 51095519
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-phenoxyacetamide
CID 60654576
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925584
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate (CID 16533251) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate is N#CCCN(CCC#N)C(=O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
The InChIKey is JBRXZGUIGKCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c24-12-4-14-26(15-5-13-25)21(27)16-31-22(28)17-30-20-10-8-19(9-11-20)23(29)18-6-2-1-3-7-18/h1-3,6-11H,4-5,14-17H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate has a molecular weight of 419.44 g/mol, XLogP of 2.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 16533251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).