2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol

C25H29ClN2O2 — CID 90681204

IUPAC2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(-c3cccc(Cl)c3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H29ClN2O2/c26-19-6-4-5-18(15-19)25-16-21-22(23(29)7-8-24(21)30-25)17-27-13-9-20(10-14-27)28-11-2-1-3-12-28/h4-8,15-16,20,29H,1-3,9-14,17H2
InChIKeyBFAIWPBQNKXGSV-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.91
Rot. Bonds4

About 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol

2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (PubChem CID 90681204) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
PubChem CID90681204
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(-c3cccc(Cl)c3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H29ClN2O2/c26-19-6-4-5-18(15-19)25-16-21-22(23(29)7-8-24(21)30-25)17-27-13-9-20(10-14-27)28-11-2-1-3-12-28/h4-8,15-16,20,29H,1-3,9-14,17H2
InChIKeyBFAIWPBQNKXGSV-UHFFFAOYSA-N
XLogP5.91
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.91
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-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The IUPAC name of 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (CID 90681204) is 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is Oc1ccc2oc(-c3cccc(Cl)c3)cc2c1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The InChIKey is BFAIWPBQNKXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-19-6-4-5-18(15-19)25-16-21-22(23(29)7-8-24(21)30-25)17-27-13-9-20(10-14-27)28-11-2-1-3-12-28/h4-8,15-16,20,29H,1-3,9-14,17H2.
What are the key properties of 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol has a molecular weight of 424.97 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is sourced from PubChem (CID 90681204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).