(E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine

C21H25N3 — CID 5342985

IUPAC(E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine
SMILESCC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1
InChIInChI=1S/C21H25N3/c1-19(16-20-8-4-2-5-9-20)17-22-24-14-12-23(13-15-24)18-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18H2,1H3/b19-16+,22-17+
InChIKeyHBIXGQWYCSADMV-PNLNHYMSSA-N
MW319.45 g/mol
LogP3.89
Rot. Bonds5

About (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine

(E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine (PubChem CID 5342985) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine
PubChem CID5342985
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name(E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine
SMILESCC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1
InChIInChI=1S/C21H25N3/c1-19(16-20-8-4-2-5-9-20)17-22-24-14-12-23(13-15-24)18-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18H2,1H3/b19-16+,22-17+
InChIKeyHBIXGQWYCSADMV-PNLNHYMSSA-N
XLogP3.89
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine (CID 5342985) is (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine is CC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1.
What is the InChIKey of (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine?
The InChIKey is HBIXGQWYCSADMV-PNLNHYMSSA-N. The full InChI is InChI=1S/C21H25N3/c1-19(16-20-8-4-2-5-9-20)17-22-24-14-12-23(13-15-24)18-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18H2,1H3/b19-16+,22-17+.
What are the key properties of (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine?
(E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine has a molecular weight of 319.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 5342985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).