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

C23H32IN5O — CID 109416929

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109416929) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109416929
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NCCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C23H31N5O.HI/c1-4-24-22(26-17-23(3,29)19-11-6-5-7-12-19)25-15-10-16-28-18(2)27-20-13-8-9-14-21(20)28;/h5-9,11-14,29H,4,10,15-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: KNJGBJRGOYZQOF-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 109416929) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCCn1c(C)nc2ccccc21.I.

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

The InChIKey is KNJGBJRGOYZQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-4-24-22(26-17-23(3,29)19-11-6-5-7-12-19)25-15-10-16-28-18(2)27-20-13-8-9-14-21(20)28;/h5-9,11-14,29H,4,10,15-17H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109416929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).