6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

C18H20N2O3 — CID 2688219

IUPAC6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2
InChIInChI=1S/C18H20N2O3/c21-16-11-18-17(22-13-23-18)10-14(16)12-19-6-8-20(9-7-19)15-4-2-1-3-5-15/h1-5,10-11,21H,6-9,12-13H2
InChIKeyGPOVXGHECNCLEZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.44
Rot. Bonds3

About 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 2688219) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID2688219
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2
InChIInChI=1S/C18H20N2O3/c21-16-11-18-17(22-13-23-18)10-14(16)12-19-6-8-20(9-7-19)15-4-2-1-3-5-15/h1-5,10-11,21H,6-9,12-13H2
InChIKeyGPOVXGHECNCLEZ-UHFFFAOYSA-N
XLogP2.44
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.44
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 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 2688219) is 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2.
What is the InChIKey of 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is GPOVXGHECNCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-16-11-18-17(22-13-23-18)10-14(16)12-19-6-8-20(9-7-19)15-4-2-1-3-5-15/h1-5,10-11,21H,6-9,12-13H2.
What are the key properties of 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 312.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 2688219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).