1-[(3-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]isonipecotic acid Formula: C22H26BrNO4 MolecularWeight: 448.35014

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=CC(=CC=C2)Br)N3CCC(CC3)C(=O)O)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CC(=CC=C2)Br)N3CCC(CC3)C(=O)O)OC

InChI

InChI=1S/C22H26BrNO4/c1-3-28-19-8-7-17(14-20(19)27-2)21(16-5-4-6-18(23)13-16)24-11-9-15(10-12-24)22(25)26/h4-8,13-15,21H,3,9-12H2,1-2H3,(H,25,26)