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

Systemtic Name: methyl (E)-3-[3-(azepan-1-ylmethyl)-2,5-dimethyl-phenyl]-2-cyano-prop-2-enoate Openeye Name: methyl (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 methyl ester IUPAC Name: methyl (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 methyl ester Formula: C20H26N2O2 MolecularWeight: 326.43264

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N2O2/c1-15-10-17(12-18(13-21)20(23)24-3)16(2)19(11-15)14-22-8-6-4-5-7-9-22/h10-12H,4-9,14H2,1-3H3/b18-12+