1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride

C26H38Cl2N2O2 — CID 21300713

IUPAC1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
SMILESCN(CCC1(O)CCN(Cc2ccccc2)CC1)c1ccc(OCCC2CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36N2O2.2ClH/c1-27(24-9-11-25(12-10-24)30-20-13-22-7-8-22)17-14-26(29)15-18-28(19-16-26)21-23-5-3-2-4-6-23;;/h2-6,9-12,22,29H,7-8,13-21H2,1H3;2*1H
InChIKeyDSDXOWFNYWYNMT-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.56
Rot. Bonds10

About 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride

1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300713) has the molecular formula C26H38Cl2N2O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
PubChem CID21300713
Molecular FormulaC26H38Cl2N2O2
Molecular Weight481.51 g/mol
Exact Mass480.23
IUPAC Name1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
SMILESCN(CCC1(O)CCN(Cc2ccccc2)CC1)c1ccc(OCCC2CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36N2O2.2ClH/c1-27(24-9-11-25(12-10-24)30-20-13-22-7-8-22)17-14-26(29)15-18-28(19-16-26)21-23-5-3-2-4-6-23;;/h2-6,9-12,22,29H,7-8,13-21H2,1H3;2*1H
InChIKeyDSDXOWFNYWYNMT-UHFFFAOYSA-N
XLogP5.56
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
The IUPAC name of 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride (CID 21300713) is 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride is CN(CCC1(O)CCN(Cc2ccccc2)CC1)c1ccc(OCCC2CC2)cc1.Cl.Cl.
What is the InChIKey of 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
The InChIKey is DSDXOWFNYWYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2.2ClH/c1-27(24-9-11-25(12-10-24)30-20-13-22-7-8-22)17-14-26(29)15-18-28(19-16-26)21-23-5-3-2-4-6-23;;/h2-6,9-12,22,29H,7-8,13-21H2,1H3;2*1H.
What are the key properties of 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 481.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).