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

C25H37Cl2FN2O3 — CID 21300652

IUPAC1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCOc3ccc(F)cc3)CC2)cc1.Cl.Cl
InChIInChI=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
InChIKeyPMXOINLJYSBEKW-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.19
Rot. Bonds10

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 Name1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
PubChem CID21300652
Molecular FormulaC25H37Cl2FN2O3
Molecular Weight503.49 g/mol
Exact Mass502.22
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCOc3ccc(F)cc3)CC2)cc1.Cl.Cl
InChIInChI=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
InChIKeyPMXOINLJYSBEKW-UHFFFAOYSA-N
XLogP5.19
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).