1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C24H35IN6O — CID 111352397

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111352397) has the molecular formula C24H35IN6O and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111352397
• Molecular Formula: C24H35IN6O
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccccc1OCCN(C)C.I
• InChI: InChI=1S/C24H34N6O.HI/c1-19-28-21-11-6-7-12-22(21)30(19)15-9-14-26-24(25-2)27-18-20-10-5-8-13-23(20)31-17-16-29(3)4;/h5-8,10-13H,9,14-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: AEQJBXQVYZWMHF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.66
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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111352397) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccccc1OCCN(C)C.I.

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

The InChIKey is AEQJBXQVYZWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.HI/c1-19-28-21-11-6-7-12-22(21)30(19)15-9-14-26-24(25-2)27-18-20-10-5-8-13-23(20)31-17-16-29(3)4;/h5-8,10-13H,9,14-18H2,1-4H3,(H2,25,26,27);1H.

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

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).