2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

C24H32IN5O2 — CID 111410346

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111410346) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111410346
• Molecular Formula: C24H32IN5O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.16
• IUPAC Name: 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCOc1ccc(OC)cc1.I
• InChI: InChI=1S/C24H31N5O2.HI/c1-3-25-24(28-16-18-31-22-11-9-21(30-2)10-12-22)27-14-13-23-26-15-17-29(23)19-20-7-5-4-6-8-20;/h4-12,15,17H,3,13-14,16,18-19H2,1-2H3,(H2,25,27,28);1H
• InChIKey: YUMGGGOYYZXKRM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	3.73
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 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (CID 111410346) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCOc1ccc(OC)cc1.I.

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

The InChIKey is YUMGGGOYYZXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-3-25-24(28-16-18-31-22-11-9-21(30-2)10-12-22)27-14-13-23-26-15-17-29(23)19-20-7-5-4-6-8-20;/h4-12,15,17H,3,13-14,16,18-19H2,1-2H3,(H2,25,27,28);1H.

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

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111410346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).