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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
4-(3-{1-[(Cyanomethyl)carbamoyl]-3-methylbutyl}phenyl)benzamide
CID 23648449
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid ethyl ester
CID 10391460
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
4-tert-butyl-N-[(4-cyanophenyl)methyl]benzamide
CID 137645124
(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 142412627
Alanine, N-benzoyl-3-phenyl-, cyanomethyl ester, L-
CID 47313
Methyl 4-{2-cyano-2-[(1-phenylethyl)carbamoyl]eth-1-en-1-yl}benzoate
CID 6022215
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid propyl ester
CID 10529952
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid isopropyl ester
CID 10625780
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-5-phenyl-pentanoylamino]-3-phenyl-propionic acid ethyl ester
CID 10839830

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).