(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine

C18H19N3O2 — CID 118737746

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine
SMILESC(=N/N1CCN(c2ccccc2)CC1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O2/c1-2-4-16(5-3-1)20-8-10-21(11-9-20)19-13-15-6-7-17-18(12-15)23-14-22-17/h1-7,12-13H,8-11,14H2/b19-13+
InChIKeyFDFQBSBXVNWNME-CPNJWEJPSA-N
MW309.37 g/mol
LogP2.57
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine

(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine (PubChem CID 118737746) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine
PubChem CID118737746
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine
SMILESC(=N/N1CCN(c2ccccc2)CC1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O2/c1-2-4-16(5-3-1)20-8-10-21(11-9-20)19-13-15-6-7-17-18(12-15)23-14-22-17/h1-7,12-13H,8-11,14H2/b19-13+
InChIKeyFDFQBSBXVNWNME-CPNJWEJPSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine (CID 118737746) is (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine is C(=N/N1CCN(c2ccccc2)CC1)\c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine?
The InChIKey is FDFQBSBXVNWNME-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-4-16(5-3-1)20-8-10-21(11-9-20)19-13-15-6-7-17-18(12-15)23-14-22-17/h1-7,12-13H,8-11,14H2/b19-13+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine?
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine has a molecular weight of 309.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine is sourced from PubChem (CID 118737746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).