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

C22H26BrN3 — CID 5074564

IUPAC2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CN2CCN(N=CC(Br)=Cc3ccccc3)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
InChIKeyJHCAOIGVSWSXLG-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.84
Rot. Bonds5

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

2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine (PubChem CID 5074564) has the molecular formula C22H26BrN3 and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
PubChem CID5074564
Molecular FormulaC22H26BrN3
Molecular Weight412.38 g/mol
Exact Mass411.13
IUPAC Name2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CN2CCN(N=CC(Br)=Cc3ccccc3)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
InChIKeyJHCAOIGVSWSXLG-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The IUPAC name of 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine (CID 5074564) is 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine is Cc1ccc(CN2CCN(N=CC(Br)=Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The InChIKey is JHCAOIGVSWSXLG-UHFFFAOYSA-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.
What are the key properties of 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
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 2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 5074564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).