1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C21H25F3IN5O — CID 111871990

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871990) has the molecular formula C21H25F3IN5O and a molecular weight of 547.36 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871990
• Molecular Formula: C21H25F3IN5O
• Molecular Weight: 547.36 g/mol
• Exact Mass: 547.11
• IUPAC Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(OCC(F)(F)F)cc1.I
• InChI: InChI=1S/C21H24F3N5O.HI/c1-25-20(26-12-4-7-19-28-17-5-2-3-6-18(17)29-19)27-13-15-8-10-16(11-9-15)30-14-21(22,23)24;/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: AWQOZXGGGJURHK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.36
LogP ≤ 5	4.42
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]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871990) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(OCC(F)(F)F)cc1.I.

What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is AWQOZXGGGJURHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O.HI/c1-25-20(26-12-4-7-19-28-17-5-2-3-6-18(17)29-19)27-13-15-8-10-16(11-9-15)30-14-21(22,23)24;/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 547.36 g/mol, XLogP of 4.42, 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]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).