methyl 4-[C-(4-phenethyl-1,4-diazepan-1-yl)-N-phenyl-carbonimidoyl]benzoate

Systemtic Name: methyl 4-[C-(4-phenethyl-1,4-diazepan-1-yl)-N-phenyl-carbonimidoyl]benzoate Openeye Name: methyl 4-[C-(4-phenethyl-1,4-diazepan-1-yl)-N-phenyl-carbonimidoyl]benzoate CAS Name: 4-[(4-phenethyl-1,4-diazepan-1-yl)-phenyliminomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[C-(4-phenethyl-1,4-diazepan-1-yl)-N-phenylcarbonimidoyl]benzoate Traditional Name: 4-[C-(4-phenethyl-1,4-diazepan-1-yl)-N-phenyl-carbonimidoyl]benzoic acid methyl ester Formula: C28H31N3O2 MolecularWeight: 441.56464

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=NC2=CC=CC=C2)N3CCCN(CC3)CCC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=NC2=CC=CC=C2)N3CCCN(CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C28H31N3O2/c1-33-28(32)25-15-13-24(14-16-25)27(29-26-11-6-3-7-12-26)31-19-8-18-30(21-22-31)20-17-23-9-4-2-5-10-23/h2-7,9-16H,8,17-22H2,1H3