Molecule ID: 44140551

IUPAC Name: N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydron;chloride;hydrate

Description: The molecule is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil.

SMILES: CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O

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

InChI: InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2

Molecular Properties:
- Polar Surface Area: 16.7 Ų
- LogP: nan