1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C26H33IN6O — CID 111676245

About 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111676245) has the molecular formula C26H33IN6O and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111676245
• Molecular Formula: C26H33IN6O
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.18
• IUPAC Name: 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(Cn3cnc4ccccc43)cc2)on1.I
• InChI: InChI=1S/C26H32N6O.HI/c1-4-21(5-2)24-14-22(33-31-24)16-29-26(27-3)28-15-19-10-12-20(13-11-19)17-32-18-30-23-8-6-7-9-25(23)32;/h6-14,18,21H,4-5,15-17H2,1-3H3,(H2,27,28,29);1H
• InChIKey: IJCKBUSJULDBKK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111676245) is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(Cn3cnc4ccccc43)cc2)on1.I.

What is the InChIKey of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is IJCKBUSJULDBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O.HI/c1-4-21(5-2)24-14-22(33-31-24)16-29-26(27-3)28-15-19-10-12-20(13-11-19)17-32-18-30-23-8-6-7-9-25(23)32;/h6-14,18,21H,4-5,15-17H2,1-3H3,(H2,27,28,29);1H.

What are the key properties of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 572.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111676245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).