2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C23H32IN5O2 — CID 109460967

About 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460967) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 109460967
• Molecular Formula: C23H32IN5O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1cnc2ccccc21)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C23H31N5O2.HI/c1-3-24-23(27-19-9-6-10-20(17-19)30-16-8-15-29-2)25-13-7-14-28-18-26-21-11-4-5-12-22(21)28;/h4-6,9-12,17-18H,3,7-8,13-16H2,1-2H3,(H2,24,25,27);1H
• InChIKey: PMIZZOHMFHUEQY-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	4.54
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-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460967) is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\CCCn1cnc2ccccc21)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The InChIKey is PMIZZOHMFHUEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-3-24-23(27-19-9-6-10-20(17-19)30-16-8-15-29-2)25-13-7-14-28-18-26-21-11-4-5-12-22(21)28;/h4-6,9-12,17-18H,3,7-8,13-16H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).