(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine

C18H20ClN3O — CID 42991028

IUPAC(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H20ClN3O/c1-21-9-11-22(12-10-21)20-14-15-3-2-4-18(13-15)23-17-7-5-16(19)6-8-17/h2-8,13-14H,9-12H2,1H3/b20-14+
InChIKeyRVURFUFCTOGGAR-XSFVSMFZSA-N
MW329.83 g/mol
LogP3.71
Rot. Bonds4

About (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 42991028) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID42991028
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H20ClN3O/c1-21-9-11-22(12-10-21)20-14-15-3-2-4-18(13-15)23-17-7-5-16(19)6-8-17/h2-8,13-14H,9-12H2,1H3/b20-14+
InChIKeyRVURFUFCTOGGAR-XSFVSMFZSA-N
XLogP3.71
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.71
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-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine (CID 42991028) is (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine is CN1CCN(/N=C/c2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is RVURFUFCTOGGAR-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-21-9-11-22(12-10-21)20-14-15-3-2-4-18(13-15)23-17-7-5-16(19)6-8-17/h2-8,13-14H,9-12H2,1H3/b20-14+.
What are the key properties of (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 329.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 42991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).