(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine

C22H26BrN3 — CID 6900705

IUPAC(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CN2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H26BrN3/c1-18-8-9-21(19(2)14-18)17-25-10-12-26(13-11-25)24-16-22(23)15-20-6-4-3-5-7-20/h3-9,14-16H,10-13,17H2,1-2H3/b22-15-,24-16+
InChIKeyJHCAOIGVSWSXLG-QEPGBLDRSA-N
MW412.38 g/mol
LogP4.84
Rot. Bonds5

About (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine

(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine (PubChem CID 6900705) has the molecular formula C22H26BrN3 and a molecular weight of 412.38 g/mol. Its IUPAC name is (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
PubChem CID6900705
Molecular FormulaC22H26BrN3
Molecular Weight412.38 g/mol
Exact Mass411.13
IUPAC Name(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CN2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H26BrN3/c1-18-8-9-21(19(2)14-18)17-25-10-12-26(13-11-25)24-16-22(23)15-20-6-4-3-5-7-20/h3-9,14-16H,10-13,17H2,1-2H3/b22-15-,24-16+
InChIKeyJHCAOIGVSWSXLG-QEPGBLDRSA-N
XLogP4.84
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 5074564
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-phenylmethanimine
CID 5415240
(E,E)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6899949
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]methanimine
CID 5347583
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
CID 879090
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine
CID 879035
(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
CID 5342562
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine
CID 5393057
(E,Z)-2-chloro-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6880238
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 879250
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-ethoxyphenyl)methanimine
CID 1367450
methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
CID 5435001

Frequently Asked Questions

What is the IUPAC name of (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine (CID 6900705) is (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine is Cc1ccc(CN2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)c(C)c1.
What is the InChIKey of (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The InChIKey is JHCAOIGVSWSXLG-QEPGBLDRSA-N. The full InChI is InChI=1S/C22H26BrN3/c1-18-8-9-21(19(2)14-18)17-25-10-12-26(13-11-25)24-16-22(23)15-20-6-4-3-5-7-20/h3-9,14-16H,10-13,17H2,1-2H3/b22-15-,24-16+.
What are the key properties of (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine has a molecular weight of 412.38 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 6900705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).