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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26BrNO4/c1-3-28-20-13-16(8-11-19(20)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)