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

Systemtic Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(4-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=C(C=C2)Br)N3CCC(CC3)C(=O)O)OC

Isomeric SMILES

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

InChI

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