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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(4-benzyloxy-3-ethoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(4-benzoxy-3-ethoxy-phenyl)methyl]nipecotic acid Formula: C29H31NO6 MolecularWeight: 489.55954

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C29H31NO6/c1-2-33-26-15-21(10-12-24(26)34-18-20-7-4-3-5-8-20)28(30-14-6-9-23(17-30)29(31)32)22-11-13-25-27(16-22)36-19-35-25/h3-5,7-8,10-13,15-16,23,28H,2,6,9,14,17-19H2,1H3,(H,31,32)