2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamide

Systemtic Name: 2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamide Openeye Name: 2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide CAS Name: 2-[4-[(4-cyanophenyl)methyl]-1-piperazin-1-iumyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide IUPAC Name: 2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide Traditional Name: 2-[4-(4-cyanobenzyl)piperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide Formula: C23H27N4O3+ MolecularWeight: 407.48548

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)CC4=CC=C(C=C4)C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)CC4=CC=C(C=C4)C#N)OC1

InChI

InChI=1S/C23H26N4O3/c24-15-18-2-4-19(5-3-18)16-26-8-10-27(11-9-26)17-23(28)25-20-6-7-21-22(14-20)30-13-1-12-29-21/h2-7,14H,1,8-13,16-17H2,(H,25,28)/p+1