2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol

C26H32N2O2 — CID 71666753

IUPAC2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H32N2O2/c29-25-9-10-26-23(18-22(30-26)17-20-7-3-1-4-8-20)24(25)19-27-15-11-21(12-16-27)28-13-5-2-6-14-28/h1,3-4,7-10,18,21,29H,2,5-6,11-17,19H2
InChIKeyJVXHYYJXPFWQII-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.18
Rot. Bonds5

About 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol

2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (PubChem CID 71666753) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
PubChem CID71666753
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H32N2O2/c29-25-9-10-26-23(18-22(30-26)17-20-7-3-1-4-8-20)24(25)19-27-15-11-21(12-16-27)28-13-5-2-6-14-28/h1,3-4,7-10,18,21,29H,2,5-6,11-17,19H2
InChIKeyJVXHYYJXPFWQII-UHFFFAOYSA-N
XLogP5.18
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The IUPAC name of 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (CID 71666753) is 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.
What is the SMILES notation for 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The canonical SMILES for 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is Oc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The InChIKey is JVXHYYJXPFWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-25-9-10-26-23(18-22(30-26)17-20-7-3-1-4-8-20)24(25)19-27-15-11-21(12-16-27)28-13-5-2-6-14-28/h1,3-4,7-10,18,21,29H,2,5-6,11-17,19H2.
What are the key properties of 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol has a molecular weight of 404.55 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is sourced from PubChem (CID 71666753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).