(E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine

C20H24BrN3O — CID 5347832

IUPAC(E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
SMILESCOc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C20H24BrN3O/c1-16-3-5-17(6-4-16)15-23-9-11-24(12-10-23)22-14-18-7-8-20(25-2)19(21)13-18/h3-8,13-14H,9-12,15H2,1-2H3/b22-14+
InChIKeyCHJVUQSZTPIBOH-HYARGMPZSA-N
MW402.34 g/mol
LogP3.92
Rot. Bonds5

About (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine

(E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine (PubChem CID 5347832) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
PubChem CID5347832
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name(E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
SMILESCOc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C20H24BrN3O/c1-16-3-5-17(6-4-16)15-23-9-11-24(12-10-23)22-14-18-7-8-20(25-2)19(21)13-18/h3-8,13-14H,9-12,15H2,1-2H3/b22-14+
InChIKeyCHJVUQSZTPIBOH-HYARGMPZSA-N
XLogP3.92
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]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)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine (CID 5347832) is (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine is COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br.
What is the InChIKey of (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The InChIKey is CHJVUQSZTPIBOH-HYARGMPZSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-16-3-5-17(6-4-16)15-23-9-11-24(12-10-23)22-14-18-7-8-20(25-2)19(21)13-18/h3-8,13-14H,9-12,15H2,1-2H3/b22-14+.
What are the key properties of (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
(E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine has a molecular weight of 402.34 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine is sourced from PubChem (CID 5347832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).