N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine

C28H31Cl3N4O — CID 2321936

About N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine

N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine (PubChem CID 2321936) has the molecular formula C28H31Cl3N4O and a molecular weight of 545.94 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine.

Molecular Properties

• Compound Name: N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine
• PubChem CID: 2321936
• Molecular Formula: C28H31Cl3N4O
• Molecular Weight: 545.94 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine
• SMILES: Clc1ccc(/C=C2\CCC(C=NN3CCN(Cc4ccccc4Cl)CC3)=C2N2CCOCC2)c(Cl)c1
• InChI: InChI=1S/C28H31Cl3N4O/c29-25-8-7-21(27(31)18-25)17-22-5-6-23(28(22)34-13-15-36-16-14-34)19-32-35-11-9-33(10-12-35)20-24-3-1-2-4-26(24)30/h1-4,7-8,17-19H,5-6,9-16,20H2/b22-17+,32-19?
• InChIKey: KOXQOVQNAOFDBV-KPXYBXRRSA-N
• XLogP: 6.21
• TPSA: 31.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.94
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine?

The IUPAC name of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine (CID 2321936) is N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine.

What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine?

The canonical SMILES for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine is Clc1ccc(/C=C2\CCC(C=NN3CCN(Cc4ccccc4Cl)CC3)=C2N2CCOCC2)c(Cl)c1.

What is the InChIKey of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine?

The InChIKey is KOXQOVQNAOFDBV-KPXYBXRRSA-N. The full InChI is InChI=1S/C28H31Cl3N4O/c29-25-8-7-21(27(31)18-25)17-22-5-6-23(28(22)34-13-15-36-16-14-34)19-32-35-11-9-33(10-12-35)20-24-3-1-2-4-26(24)30/h1-4,7-8,17-19H,5-6,9-16,20H2/b22-17+,32-19?.

What are the key properties of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine?

N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine has a molecular weight of 545.94 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine is sourced from PubChem (CID 2321936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).