1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C23H32IN5O2 — CID 111352785

About 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111352785) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111352785
• Molecular Formula: C23H32IN5O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C23H31N5O2.HI/c1-4-24-23(26-16-22(29)18-10-12-19(30-3)13-11-18)25-14-7-15-28-17(2)27-20-8-5-6-9-21(20)28;/h5-6,8-13,22,29H,4,7,14-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: PHVOUIVQXMMBNA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
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 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111352785) is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCCn1c(C)nc2ccccc21.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is PHVOUIVQXMMBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-4-24-23(26-16-22(29)18-10-12-19(30-3)13-11-18)25-14-7-15-28-17(2)27-20-8-5-6-9-21(20)28;/h5-6,8-13,22,29H,4,7,14-16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111352785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).