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

C26H32N2O3 — CID 71666897

IUPAC2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESCOc1ccc(-c2cc3c(CN4CCC(N5CCCCC5)CC4)c(O)ccc3o2)cc1
InChIInChI=1S/C26H32N2O3/c1-30-21-7-5-19(6-8-21)26-17-22-23(24(29)9-10-25(22)31-26)18-27-15-11-20(12-16-27)28-13-3-2-4-14-28/h5-10,17,20,29H,2-4,11-16,18H2,1H3
InChIKeyUVXXADGXDXLFBZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.26
Rot. Bonds5

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

2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (PubChem CID 71666897) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
PubChem CID71666897
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESCOc1ccc(-c2cc3c(CN4CCC(N5CCCCC5)CC4)c(O)ccc3o2)cc1
InChIInChI=1S/C26H32N2O3/c1-30-21-7-5-19(6-8-21)26-17-22-23(24(29)9-10-25(22)31-26)18-27-15-11-20(12-16-27)28-13-3-2-4-14-28/h5-10,17,20,29H,2-4,11-16,18H2,1H3
InChIKeyUVXXADGXDXLFBZ-UHFFFAOYSA-N
XLogP5.26
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The IUPAC name of 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (CID 71666897) is 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is COc1ccc(-c2cc3c(CN4CCC(N5CCCCC5)CC4)c(O)ccc3o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The InChIKey is UVXXADGXDXLFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-30-21-7-5-19(6-8-21)26-17-22-23(24(29)9-10-25(22)31-26)18-27-15-11-20(12-16-27)28-13-3-2-4-14-28/h5-10,17,20,29H,2-4,11-16,18H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol has a molecular weight of 420.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is sourced from PubChem (CID 71666897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).