[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

C25H34Cl2FN3O2 — CID 171991929

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 171991929) has the molecular formula C25H34Cl2FN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
• PubChem CID: 171991929
• Molecular Formula: C25H34Cl2FN3O2
• Molecular Weight: 498.47 g/mol
• Exact Mass: 497.20
• IUPAC Name: [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCCCC3CN3CCCC3)c2)cc1
• InChI: InChI=1S/C25H32FN3O2.2ClH/c26-24-11-10-22(31-21-8-6-19(7-9-21)12-13-27)17-23(24)25(30)29-16-2-1-5-20(29)18-28-14-3-4-15-28;;/h6-11,17,20H,1-5,12-16,18,27H2;2*1H
• InChIKey: ONQJNLYHWGQYMN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (CID 171991929) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCCCC3CN3CCCC3)c2)cc1.

What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

The InChIKey is ONQJNLYHWGQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2.2ClH/c26-24-11-10-22(31-21-8-6-19(7-9-21)12-13-27)17-23(24)25(30)29-16-2-1-5-20(29)18-28-14-3-4-15-28;;/h6-11,17,20H,1-5,12-16,18,27H2;2*1H.

What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 498.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 171991929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).