[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate

C20H20N2O3 — CID 2337918

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate
SMILESN#CCCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c21-14-7-15-22(18-10-5-2-6-11-18)19(23)16-25-20(24)13-12-17-8-3-1-4-9-17/h1-6,8-11H,7,12-13,15-16H2
InChIKeyBFHJIKDAVXFMKO-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.11
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2337918) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate
PubChem CID2337918
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate
SMILESN#CCCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c21-14-7-15-22(18-10-5-2-6-11-18)19(23)16-25-20(24)13-12-17-8-3-1-4-9-17/h1-6,8-11H,7,12-13,15-16H2
InChIKeyBFHJIKDAVXFMKO-UHFFFAOYSA-N
XLogP3.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate (CID 2337918) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate is N#CCCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is BFHJIKDAVXFMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-14-7-15-22(18-10-5-2-6-11-18)19(23)16-25-20(24)13-12-17-8-3-1-4-9-17/h1-6,8-11H,7,12-13,15-16H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2337918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).