1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H27ClIN5 — CID 111358603

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111358603) has the molecular formula C22H27ClIN5 and a molecular weight of 523.85 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111358603
• Molecular Formula: C22H27ClIN5
• Molecular Weight: 523.85 g/mol
• Exact Mass: 523.10
• IUPAC Name: 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(Cn2ccnc2C)c1.I
• InChI: InChI=1S/C22H26ClN5.HI/c1-17-25-11-12-28(17)16-20-7-3-6-19(13-20)15-27-22(24-2)26-10-9-18-5-4-8-21(23)14-18;/h3-8,11-14H,9-10,15-16H2,1-2H3,(H2,24,26,27);1H
• InChIKey: IJWPJJUFKGEYAZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.85
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111358603) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(Cn2ccnc2C)c1.I.

What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is IJWPJJUFKGEYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5.HI/c1-17-25-11-12-28(17)16-20-7-3-6-19(13-20)15-27-22(24-2)26-10-9-18-5-4-8-21(23)14-18;/h3-8,11-14H,9-10,15-16H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.85 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111358603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).