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

C25H30N2O2 — CID 71666754

IUPAC2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H30N2O2/c28-24-8-9-25-22(17-21(29-25)16-19-6-2-1-3-7-19)23(24)18-26-14-10-20(11-15-26)27-12-4-5-13-27/h1-3,6-9,17,20,28H,4-5,10-16,18H2
InChIKeyDMPYJCOSQLHIRO-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.79
Rot. Bonds5

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

2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (PubChem CID 71666754) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
PubChem CID71666754
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H30N2O2/c28-24-8-9-25-22(17-21(29-25)16-19-6-2-1-3-7-19)23(24)18-26-14-10-20(11-15-26)27-12-4-5-13-27/h1-3,6-9,17,20,28H,4-5,10-16,18H2
InChIKeyDMPYJCOSQLHIRO-UHFFFAOYSA-N
XLogP4.79
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.79
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

5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)benzofuran-3-carboxamide
CID 122644519
Phenicaberan
CID 40122
2-Benzyl-4-[(dimethylamino)methyl]-1-benzofuran-5-ol
CID 657581
Ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CID 2129850
(2,5-Dimethoxy-phenyl)-(4-dimethylaminomethyl-5-hydroxy-benzofuran-3-yl)-methanone
CID 23724433
3-Benzofurancarboxylic acid, 4-((dimethylamino)methyl)-5-hydroxy-2-phenyl-, ethyl ester, hydrochloride (1:1)
CID 10452131
Ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
CID 1113703
Ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 2129848
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
CID 162624744
{4-[(Diethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}(phenyl)methanone
CID 759871
4-[(Dimethylamino)methyl]-3-[hydroxy(phenyl)methyl]-1-benzofuran-5-ol
CID 34623
Benzofuran-5-ol, 3-benzoyl-2-methyl-4-dimethylaminomethyl-
CID 628122

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The IUPAC name of 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (CID 71666754) is 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.
What is the SMILES notation for 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The canonical SMILES for 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is Oc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The InChIKey is DMPYJCOSQLHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-24-8-9-25-22(17-21(29-25)16-19-6-2-1-3-7-19)23(24)18-26-14-10-20(11-15-26)27-12-4-5-13-27/h1-3,6-9,17,20,28H,4-5,10-16,18H2.
What are the key properties of 2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
2-benzyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol has a molecular weight of 390.53 g/mol, XLogP of 4.79, 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-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is sourced from PubChem (CID 71666754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).