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

Systemtic Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(3-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(=CC=C2)Br)N3CCCC(C3)C(=O)O)OC

Isomeric SMILES

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

InChI

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