1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C21H27FIN5O — CID 111677727

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111677727) has the molecular formula C21H27FIN5O and a molecular weight of 511.38 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111677727
• Molecular Formula: C21H27FIN5O
• Molecular Weight: 511.38 g/mol
• Exact Mass: 511.12
• IUPAC Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(C)Oc1ccc(F)cc1.I
• InChI: InChI=1S/C21H26FN5O.HI/c1-15(28-17-11-9-16(22)10-12-17)14-25-21(23-2)24-13-5-8-20-26-18-6-3-4-7-19(18)27-20;/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: JJVMTRTYNXQDEF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111677727) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(C)Oc1ccc(F)cc1.I.

What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is JJVMTRTYNXQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O.HI/c1-15(28-17-11-9-16(22)10-12-17)14-25-21(23-2)24-13-5-8-20-26-18-6-3-4-7-19(18)27-20;/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 511.38 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111677727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).