methyl 3-[[(1-methylazepan-2-yl)carbonylamino]methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]benzoate

Systemtic Name: methyl 3-[[(1-methylazepan-2-yl)carbonylamino]methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]benzoate Openeye Name: methyl 3-[[(1-methylazepane-2-carbonyl)amino]methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]benzoate CAS Name: 3-[[[(1-methyl-2-azepanyl)-oxomethyl]amino]methyl]-5-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[(1-methylazepane-2-carbonyl)amino]methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]benzoate Traditional Name: 3-[[(1-methylazepane-2-carbonyl)amino]methyl]-5-[[(E)-3-phenylacryloyl]amino]benzoic acid methyl ester Formula: C26H31N3O4 MolecularWeight: 449.54204

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCCCC1C(=O)NCC2=CC(=CC(=C2)C(=O)OC)NC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CN1CCCCCC1C(=O)NCC2=CC(=CC(=C2)C(=O)OC)NC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C26H31N3O4/c1-29-14-8-4-7-11-23(29)25(31)27-18-20-15-21(26(32)33-2)17-22(16-20)28-24(30)13-12-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15-17,23H,4,7-8,11,14,18H2,1-2H3,(H,27,31)(H,28,30)/b13-12+