(E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine

C18H20N4O2 — CID 5342693

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b19-14+
InChIKeyIFTHHVIKAXMTQT-XMHGGMMESA-N
MW324.38 g/mol
LogP2.75
Rot. Bonds5

About (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine

(E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 5342693) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
PubChem CID5342693
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b19-14+
InChIKeyIFTHHVIKAXMTQT-XMHGGMMESA-N
XLogP2.75
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.75
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine (CID 5342693) is (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is IFTHHVIKAXMTQT-XMHGGMMESA-N. The full InChI is InChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b19-14+.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 324.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 5342693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).