1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C22H30IN5O — CID 111352729

About 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111352729) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111352729
• Molecular Formula: C22H30IN5O
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.15
• IUPAC Name: 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(OC)c1.I
• InChI: InChI=1S/C22H29N5O.HI/c1-17-26-20-10-4-5-11-21(20)27(17)15-7-13-24-22(23-2)25-14-12-18-8-6-9-19(16-18)28-3;/h4-6,8-11,16H,7,12-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: OGUZHELZBVWOLL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111352729) is 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(OC)c1.I.

What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is OGUZHELZBVWOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-17-26-20-10-4-5-11-21(20)27(17)15-7-13-24-22(23-2)25-14-12-18-8-6-9-19(16-18)28-3;/h4-6,8-11,16H,7,12-15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111352729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).