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

Systemtic Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(4-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]nipecotic 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)N3CCCC(C3)C(=O)O)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CC=C(C=C2)Br)N3CCCC(C3)C(=O)O)OC

InChI

InChI=1S/C22H26BrNO4/c1-3-28-19-11-8-16(13-20(19)27-2)21(15-6-9-18(23)10-7-15)24-12-4-5-17(14-24)22(25)26/h6-11,13,17,21H,3-5,12,14H2,1-2H3,(H,25,26)