2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine

C25H28ClN5O — CID 22667940

About 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine

2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 22667940) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
• PubChem CID: 22667940
• Molecular Formula: C25H28ClN5O
• Molecular Weight: 449.99 g/mol
• Exact Mass: 449.20
• IUPAC Name: 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
• SMILES: COc1ccc2nc(/C=C/c3ccc(Cl)cc3)cc(NC3CCCCC3N=C(N)N)c2c1
• InChI: InChI=1S/C25H28ClN5O/c1-32-19-12-13-21-20(15-19)24(30-22-4-2-3-5-23(22)31-25(27)28)14-18(29-21)11-8-16-6-9-17(26)10-7-16/h6-15,22-23H,2-5H2,1H3,(H,29,30)(H4,27,28,31)/b11-8+
• InChIKey: JOUBREVYOKLWCN-DHZHZOJOSA-N
• XLogP: 5.06
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.99
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine?

The IUPAC name of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine (CID 22667940) is 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine.

What is the SMILES notation for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine?

The canonical SMILES for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine is COc1ccc2nc(/C=C/c3ccc(Cl)cc3)cc(NC3CCCCC3N=C(N)N)c2c1.

What is the InChIKey of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine?

The InChIKey is JOUBREVYOKLWCN-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-32-19-12-13-21-20(15-19)24(30-22-4-2-3-5-23(22)31-25(27)28)14-18(29-21)11-8-16-6-9-17(26)10-7-16/h6-15,22-23H,2-5H2,1H3,(H,29,30)(H4,27,28,31)/b11-8+.

What are the key properties of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine?

2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine has a molecular weight of 449.99 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 22667940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).