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

C25H29ClN2O2 — CID 71667179

IUPAC2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(-c3ccc(Cl)cc3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H29ClN2O2/c26-19-6-4-18(5-7-19)25-16-21-22(23(29)8-9-24(21)30-25)17-27-14-10-20(11-15-27)28-12-2-1-3-13-28/h4-9,16,20,29H,1-3,10-15,17H2
InChIKeyHLRZSZQQDFDQKL-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.91
Rot. Bonds4

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

2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (PubChem CID 71667179) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
PubChem CID71667179
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(-c3ccc(Cl)cc3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H29ClN2O2/c26-19-6-4-18(5-7-19)25-16-21-22(23(29)8-9-24(21)30-25)17-27-14-10-20(11-15-27)28-12-2-1-3-13-28/h4-9,16,20,29H,1-3,10-15,17H2
InChIKeyHLRZSZQQDFDQKL-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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Related Compounds

2-Benzyl-4-[(dimethylamino)methyl]-1-benzofuran-5-ol
CID 657581
Benzofuran-5-ol, 3-benzoyl-2-methyl-4-dimethylaminomethyl-
CID 628122
1-[[5-methoxy-2-(2-phenylmethoxyphenyl)-1-benzofuran-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 71660808
2-Naphthalen-1-yl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
CID 71666898
2-(3-Chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
CID 90681204
{5-Hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl}(phenyl)methanone
CID 1124485
(4-Chlorophenyl)[5-hydroxy-2-methyl-4-(4-morpholinylmethyl)-1-benzofuran-3-yl]methanone
CID 1208343
Cambridge id 5219657
CID 2834631
(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 25129459
2-(4-Methoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
CID 71666897
5-Benzofuranol, 4-([1,4'-bipiperidin]-1'-ylmethyl)-2-[2-(phenylmethoxy)phenyl]-
CID 71667176
2-Benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
CID 71666753

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The IUPAC name of 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (CID 71667179) is 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is Oc1ccc2oc(-c3ccc(Cl)cc3)cc2c1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The InChIKey is HLRZSZQQDFDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-19-6-4-18(5-7-19)25-16-21-22(23(29)8-9-24(21)30-25)17-27-14-10-20(11-15-27)28-12-2-1-3-13-28/h4-9,16,20,29H,1-3,10-15,17H2.
What are the key properties of 2-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
2-(4-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-(4-chlorophenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is sourced from PubChem (CID 71667179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).