3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol

C20H22N2O2 — CID 46914618

IUPAC3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C20H22N2O2/c23-18-6-3-4-16(12-18)14-21-8-10-22(11-9-21)15-19-13-17-5-1-2-7-20(17)24-19/h1-7,12-13,23H,8-11,14-15H2
InChIKeyWJMXOLWVXSJQMW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.46
Rot. Bonds4

About 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol

3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol (PubChem CID 46914618) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
PubChem CID46914618
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C20H22N2O2/c23-18-6-3-4-16(12-18)14-21-8-10-22(11-9-21)15-19-13-17-5-1-2-7-20(17)24-19/h1-7,12-13,23H,8-11,14-15H2
InChIKeyWJMXOLWVXSJQMW-UHFFFAOYSA-N
XLogP3.46
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol (CID 46914618) is 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol is Oc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1.
What is the InChIKey of 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is WJMXOLWVXSJQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-18-6-3-4-16(12-18)14-21-8-10-22(11-9-21)15-19-13-17-5-1-2-7-20(17)24-19/h1-7,12-13,23H,8-11,14-15H2.
What are the key properties of 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol?
3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 322.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 46914618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).