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

C23H33IN6O — CID 111675545

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

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111675545) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111675545
• Molecular Formula: C23H33IN6O
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N\C)NCc2cccc(Cn3ccnc3C)c2)on1.I
• InChI: InChI=1S/C23H32N6O.HI/c1-5-20(6-2)22-13-21(30-28-22)15-27-23(24-4)26-14-18-8-7-9-19(12-18)16-29-11-10-25-17(29)3;/h7-13,20H,5-6,14-16H2,1-4H3,(H2,24,26,27);1H
• InChIKey: UBQGRCDHPQYFDC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.61
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 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111675545) is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCc2cccc(Cn3ccnc3C)c2)on1.I.

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

The InChIKey is UBQGRCDHPQYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-5-20(6-2)22-13-21(30-28-22)15-27-23(24-4)26-14-18-8-7-9-19(12-18)16-29-11-10-25-17(29)3;/h7-13,20H,5-6,14-16H2,1-4H3,(H2,24,26,27);1H.

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

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.61, 9 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-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111675545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).