2-[(4-cyanophenyl)amino]-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]ethanoate

Systemtic Name: 2-[(4-cyanophenyl)amino]-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]ethanoate Openeye Name: 2-(4-cyanoanilino)-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]acetate CAS Name: 2-(4-cyanoanilino)-2-[3-ethynyl-5-(1-pyrrolidinylmethyl)phenyl]acetate IUPAC Name: 2-(4-cyanoanilino)-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]acetate Traditional Name: 2-(4-cyanoanilino)-2-[3-ethynyl-5-(pyrrolidinomethyl)phenyl]acetate Formula: C22H20N3O2- MolecularWeight: 358.4131

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC(=C1)C(C(=O)[O-])NC2=CC=C(C=C2)C#N)CN3CCCC3

Isomeric SMILES

C#CC1=CC(=CC(=C1)C(C(=O)[O-])NC2=CC=C(C=C2)C#N)CN3CCCC3

InChI

InChI=1S/C22H21N3O2/c1-2-16-11-18(15-25-9-3-4-10-25)13-19(12-16)21(22(26)27)24-20-7-5-17(14-23)6-8-20/h1,5-8,11-13,21,24H,3-4,9-10,15H2,(H,26,27)/p-1