propan-2-yl (E)-3-[3-(azepan-1-ylmethyl)-2,5-dimethyl-phenyl]-2-cyano-prop-2-enoate

Systemtic Name: propan-2-yl (E)-3-[3-(azepan-1-ylmethyl)-2,5-dimethyl-phenyl]-2-cyano-prop-2-enoate Openeye Name: isopropyl (E)-3-[3-(azepan-1-ylmethyl)-2,5-dimethyl-phenyl]-2-cyano-prop-2-enoate CAS Name: (E)-3-[3-(1-azepanylmethyl)-2,5-dimethylphenyl]-2-cyano-2-propenoic acid propan-2-yl ester IUPAC Name: propan-2-yl (E)-3-[3-(azepan-1-ylmethyl)-2,5-dimethylphenyl]-2-cyanoprop-2-enoate Traditional Name: (E)-3-[3-(azepan-1-ylmethyl)-2,5-dimethyl-phenyl]-2-cyano-acrylic acid isopropyl ester Formula: C22H30N2O2 MolecularWeight: 354.4858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C=C(C#N)C(=O)OC(C)C)C)CN2CCCCCC2

Isomeric SMILES

CC1=CC(=C(C(=C1)/C=C(\C#N)/C(=O)OC(C)C)C)CN2CCCCCC2

InChI

InChI=1S/C22H30N2O2/c1-16(2)26-22(25)20(14-23)13-19-11-17(3)12-21(18(19)4)15-24-9-7-5-6-8-10-24/h11-13,16H,5-10,15H2,1-4H3/b20-13+