1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

C25H37Cl2FN2O3 — CID 21300652

About 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300652) has the molecular formula C25H37Cl2FN2O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
• PubChem CID: 21300652
• Molecular Formula: C25H37Cl2FN2O3
• Molecular Weight: 503.49 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
• SMILES: CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCOc3ccc(F)cc3)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C25H35FN2O3.2ClH/c1-20(2)31-24-10-6-22(7-11-24)27(3)15-12-25(29)13-16-28(17-14-25)18-19-30-23-8-4-21(26)5-9-23;;/h4-11,20,29H,12-19H2,1-3H3;2*1H
• InChIKey: PMXOINLJYSBEKW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (CID 21300652) is 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCOc3ccc(F)cc3)CC2)cc1.Cl.Cl.

What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The InChIKey is PMXOINLJYSBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3.2ClH/c1-20(2)31-24-10-6-22(7-11-24)27(3)15-12-25(29)13-16-28(17-14-25)18-19-30-23-8-4-21(26)5-9-23;;/h4-11,20,29H,12-19H2,1-3H3;2*1H.

What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 503.49 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).