(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine

C19H22BrN3O — CID 5342864

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine
SMILESCOc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3O/c1-24-19-8-7-18(20)13-17(19)14-21-23-11-9-22(10-12-23)15-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3/b21-14+
InChIKeyCIFIQJIGRXQZDP-KGENOOAVSA-N
MW388.31 g/mol
LogP3.61
Rot. Bonds5

About (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine

(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine (PubChem CID 5342864) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine
PubChem CID5342864
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine
SMILESCOc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3O/c1-24-19-8-7-18(20)13-17(19)14-21-23-11-9-22(10-12-23)15-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3/b21-14+
InChIKeyCIFIQJIGRXQZDP-KGENOOAVSA-N
XLogP3.61
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine (CID 5342864) is (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine is COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine?
The InChIKey is CIFIQJIGRXQZDP-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-24-19-8-7-18(20)13-17(19)14-21-23-11-9-22(10-12-23)15-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3/b21-14+.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine?
(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine has a molecular weight of 388.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromo-2-methoxyphenyl)methanimine is sourced from PubChem (CID 5342864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).