1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C19H29F3IN5O — CID 111352383

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

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111352383) has the molecular formula C19H29F3IN5O and a molecular weight of 527.37 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111352383
• Molecular Formula: C19H29F3IN5O
• Molecular Weight: 527.37 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCOCC(F)(F)F.I
• InChI: InChI=1S/C19H28F3N5O.HI/c1-3-23-18(25-11-7-13-28-14-19(20,21)22)24-10-6-12-27-15(2)26-16-8-4-5-9-17(16)27;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: SEDTWFAQUPAUPW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	3.88
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-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111352383) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCOCC(F)(F)F.I.

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

The InChIKey is SEDTWFAQUPAUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O.HI/c1-3-23-18(25-11-7-13-28-14-19(20,21)22)24-10-6-12-27-15(2)26-16-8-4-5-9-17(16)27;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 527.37 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).