2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C23H27IN6O — CID 111553878

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553878) has the molecular formula C23H27IN6O and a molecular weight of 530.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111553878
• Molecular Formula: C23H27IN6O
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C23H26N6O.HI/c1-17-27-20-11-6-7-12-21(20)29(17)14-8-13-25-23(24-2)26-15-19-16-30-22(28-19)18-9-4-3-5-10-18;/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: XFULQDBFJUIOLU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	4.37
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-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553878) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is XFULQDBFJUIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.HI/c1-17-27-20-11-6-7-12-21(20)29(17)14-8-13-25-23(24-2)26-15-19-16-30-22(28-19)18-9-4-3-5-10-18;/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).