1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride

C29H37Cl2FN2O3 — CID 10347548

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride (PubChem CID 10347548) has the molecular formula C29H37Cl2FN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride
• PubChem CID: 10347548
• Molecular Formula: C29H37Cl2FN2O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride
• SMILES: COC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C29H35FN2O3.2ClH/c1-34-28(16-11-23-7-3-2-4-8-23)27-9-5-6-10-29(27)35-22-26(33)21-31-17-19-32(20-18-31)25-14-12-24(30)13-15-25;;/h2-10,12-15,26,28,33H,11,16-22H2,1H3;2*1H
• InChIKey: POUGTVYEEVXELD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride?

The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride (CID 10347548) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride.

What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride?

The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride is COC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.Cl.Cl.

What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride?

The InChIKey is POUGTVYEEVXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3.2ClH/c1-34-28(16-11-23-7-3-2-4-8-23)27-9-5-6-10-29(27)35-22-26(33)21-31-17-19-32(20-18-31)25-14-12-24(30)13-15-25;;/h2-10,12-15,26,28,33H,11,16-22H2,1H3;2*1H.

What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride?

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride has a molecular weight of 551.53 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 10347548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).