[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate

C20H18N2O5 — CID 8925466

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
SMILESN#CCCNC(=O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O5/c21-11-4-12-22-18(23)13-27-19(24)14-26-17-9-7-16(8-10-17)20(25)15-5-2-1-3-6-15/h1-3,5-10H,4,12-14H2,(H,22,23)
InChIKeyJDMCONUJGXRCAA-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.87
Rot. Bonds9

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate (PubChem CID 8925466) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
PubChem CID8925466
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
SMILESN#CCCNC(=O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O5/c21-11-4-12-22-18(23)13-27-19(24)14-26-17-9-7-16(8-10-17)20(25)15-5-2-1-3-6-15/h1-3,5-10H,4,12-14H2,(H,22,23)
InChIKeyJDMCONUJGXRCAA-UHFFFAOYSA-N
XLogP1.87
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl 2-(4-benzoylphenoxy)acetate
CID 2596653
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 16533251
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265779
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147727
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-benzoylbenzoate
CID 8534586
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925625
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925584
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972
2-[[2-(4-benzoylphenoxy)acetyl]amino]ethyl-diethylazanium
CID 9315010
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 11917530

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate (CID 8925466) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate is N#CCCNC(=O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
The InChIKey is JDMCONUJGXRCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c21-11-4-12-22-18(23)13-27-19(24)14-26-17-9-7-16(8-10-17)20(25)15-5-2-1-3-6-15/h1-3,5-10H,4,12-14H2,(H,22,23).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate has a molecular weight of 366.37 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 8925466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).