1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]-1,4-diazepane

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]-1,4-diazepane Openeye Name: 1-[1,3-benzodioxol-5-yl-(4-benzyloxy-3-ethoxy-phenyl)methyl]-1,4-diazepane CAS Name: 1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane IUPAC Name: 1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane Traditional Name: 1-[1,3-benzodioxol-5-yl-(4-benzoxy-3-ethoxy-phenyl)methyl]-1,4-diazepane Formula: C28H32N2O4 MolecularWeight: 460.56468

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCNCC4)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCNCC4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H32N2O4/c1-2-31-26-17-22(9-11-24(26)32-19-21-7-4-3-5-8-21)28(30-15-6-13-29-14-16-30)23-10-12-25-27(18-23)34-20-33-25/h3-5,7-12,17-18,28-29H,2,6,13-16,19-20H2,1H3