1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C23H31FIN5O — CID 111785602

About 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111785602) has the molecular formula C23H31FIN5O and a molecular weight of 539.44 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111785602
• Molecular Formula: C23H31FIN5O
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C23H30FN5O.HI/c1-4-25-23(27-15-18-10-11-20(24)19(14-18)16-30-3)26-12-7-13-29-17(2)28-21-8-5-6-9-22(21)29;/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: ZVYWPQAFODPMAR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111785602) is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCn1c(C)nc2ccccc21.I.

What is the InChIKey of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZVYWPQAFODPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O.HI/c1-4-25-23(27-15-18-10-11-20(24)19(14-18)16-30-3)26-12-7-13-29-17(2)28-21-8-5-6-9-22(21)29;/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111785602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).