1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H28F3IN6 — CID 111915120

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

1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915120) has the molecular formula C19H28F3IN6 and a molecular weight of 524.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915120
• Molecular Formula: C19H28F3IN6
• Molecular Weight: 524.37 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCn1c(C)nc2ccccc21)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C19H27F3N6.HI/c1-3-23-18(26-15-8-10-27(12-15)13-19(20,21)22)24-9-11-28-14(2)25-16-6-4-5-7-17(16)28;/h4-7,15H,3,8-13H2,1-2H3,(H2,23,24,26);1H
• InChIKey: KZRPQEGOXDDORQ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.37
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915120) is 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCn1c(C)nc2ccccc21)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is KZRPQEGOXDDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6.HI/c1-3-23-18(26-15-8-10-27(12-15)13-19(20,21)22)24-9-11-28-14(2)25-16-6-4-5-7-17(16)28;/h4-7,15H,3,8-13H2,1-2H3,(H2,23,24,26);1H.

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

1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 524.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).