1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C24H32IN5O — CID 109418521

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418521) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109418521
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1nccn1Cc1ccccc1.I
• InChI: InChI=1S/C24H31N5O.HI/c1-3-25-23(28-19-24(2,30)21-12-8-5-9-13-21)27-15-14-22-26-16-17-29(22)18-20-10-6-4-7-11-20;/h4-13,16-17,30H,3,14-15,18-19H2,1-2H3,(H2,25,27,28);1H
• InChIKey: KNPZRJNQGBPTPH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418521) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1nccn1Cc1ccccc1.I.

What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is KNPZRJNQGBPTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-3-25-23(28-19-24(2,30)21-12-8-5-9-13-21)27-15-14-22-26-16-17-29(22)18-20-10-6-4-7-11-20;/h4-13,16-17,30H,3,14-15,18-19H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).