Molecule ID: 3456

IUPAC Name: 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine

Description: The molecule is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an ether and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).

SMILES: c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1

SELFIES: [C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]

InChI: InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2

Molecular Properties:
- Polar Surface Area: 15.7 Ų
- LogP: 5.4