1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

C22H28IN5O2 — CID 111410698

About 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111410698) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111410698
• Molecular Formula: C22H28IN5O2
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1-n1ccnc1)NCCOc1ccc(OC)cc1.I
• InChI: InChI=1S/C22H27N5O2.HI/c1-3-24-22(25-13-15-29-20-10-8-19(28-2)9-11-20)26-16-18-6-4-5-7-21(18)27-14-12-23-17-27;/h4-12,14,17H,3,13,15-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: CDOPJFOTOKXDFK-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (CID 111410698) is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)NCCOc1ccc(OC)cc1.I.

What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The InChIKey is CDOPJFOTOKXDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-3-24-22(25-13-15-29-20-10-8-19(28-2)9-11-20)26-16-18-6-4-5-7-21(18)27-14-12-23-17-27;/h4-12,14,17H,3,13,15-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111410698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).