ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate

C20H20N2O3 — CID 21191451

IUPACethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CNC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H20N2O3/c1-2-25-19(23)11-10-15-6-8-16(9-7-15)14-22-20(24)18-5-3-4-17(12-18)13-21/h3-9,12H,2,10-11,14H2,1H3,(H,22,24)
InChIKeyHORAROOHHPIWPC-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.98
Rot. Bonds7

About ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate

ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate (PubChem CID 21191451) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate
PubChem CID21191451
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CNC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H20N2O3/c1-2-25-19(23)11-10-15-6-8-16(9-7-15)14-22-20(24)18-5-3-4-17(12-18)13-21/h3-9,12H,2,10-11,14H2,1H3,(H,22,24)
InChIKeyHORAROOHHPIWPC-UHFFFAOYSA-N
XLogP2.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate (CID 21191451) is ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate is CCOC(=O)CCc1ccc(CNC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate?
The InChIKey is HORAROOHHPIWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-25-19(23)11-10-15-6-8-16(9-7-15)14-22-20(24)18-5-3-4-17(12-18)13-21/h3-9,12H,2,10-11,14H2,1H3,(H,22,24).
What are the key properties of ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate?
ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate has a molecular weight of 336.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[(3-cyanobenzoyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 21191451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).