(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine

C19H21BrClN3O — CID 6861802

IUPAC(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
SMILESCOc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H21BrClN3O/c1-25-19-7-6-17(20)12-16(19)13-22-24-10-8-23(9-11-24)14-15-4-2-3-5-18(15)21/h2-7,12-13H,8-11,14H2,1H3/b22-13+
InChIKeyVFLACYBMNGYBML-LPYMAVHISA-N
MW422.75 g/mol
LogP4.26
Rot. Bonds5

About (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine

(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine (PubChem CID 6861802) has the molecular formula C19H21BrClN3O and a molecular weight of 422.75 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
PubChem CID6861802
Molecular FormulaC19H21BrClN3O
Molecular Weight422.75 g/mol
Exact Mass421.06
IUPAC Name(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
SMILESCOc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H21BrClN3O/c1-25-19-7-6-17(20)12-16(19)13-22-24-10-8-23(9-11-24)14-15-4-2-3-5-18(15)21/h2-7,12-13H,8-11,14H2,1H3/b22-13+
InChIKeyVFLACYBMNGYBML-LPYMAVHISA-N
XLogP4.26
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.75
LogP ≤ 54.26
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)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine (CID 6861802) is (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine is COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
The InChIKey is VFLACYBMNGYBML-LPYMAVHISA-N. The full InChI is InChI=1S/C19H21BrClN3O/c1-25-19-7-6-17(20)12-16(19)13-22-24-10-8-23(9-11-24)14-15-4-2-3-5-18(15)21/h2-7,12-13H,8-11,14H2,1H3/b22-13+.
What are the key properties of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine has a molecular weight of 422.75 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine is sourced from PubChem (CID 6861802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).