4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride

C26H38Cl2F2N2O2 — CID 21300795

IUPAC4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(CCc3ccc(F)cc3F)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36F2N2O2.2ClH/c1-3-4-19-32-24-9-7-23(8-10-24)29(2)16-12-26(31)13-17-30(18-14-26)15-11-21-5-6-22(27)20-25(21)28;;/h5-10,20,31H,3-4,11-19H2,1-2H3;2*1H
InChIKeyMDWVRDRWSDSCDL-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.88
Rot. Bonds11

About 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride

4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300795) has the molecular formula C26H38Cl2F2N2O2 and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride
PubChem CID21300795
Molecular FormulaC26H38Cl2F2N2O2
Molecular Weight519.50 g/mol
Exact Mass518.23
IUPAC Name4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(CCc3ccc(F)cc3F)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36F2N2O2.2ClH/c1-3-4-19-32-24-9-7-23(8-10-24)29(2)16-12-26(31)13-17-30(18-14-26)15-11-21-5-6-22(27)20-25(21)28;;/h5-10,20,31H,3-4,11-19H2,1-2H3;2*1H
InChIKeyMDWVRDRWSDSCDL-UHFFFAOYSA-N
XLogP5.88
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride?
The IUPAC name of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride (CID 21300795) is 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride is CCCCOc1ccc(N(C)CCC2(O)CCN(CCc3ccc(F)cc3F)CC2)cc1.Cl.Cl.
What is the InChIKey of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride?
The InChIKey is MDWVRDRWSDSCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O2.2ClH/c1-3-4-19-32-24-9-7-23(8-10-24)29(2)16-12-26(31)13-17-30(18-14-26)15-11-21-5-6-22(27)20-25(21)28;;/h5-10,20,31H,3-4,11-19H2,1-2H3;2*1H.
What are the key properties of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride?
4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 519.50 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).