1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C18H36F3IN4O2 — CID 111643873

About 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643873) has the molecular formula C18H36F3IN4O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643873
• Molecular Formula: C18H36F3IN4O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.18
• IUPAC Name: 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOCC1)NCCCN(C)CC(F)(F)F.I
• InChI: InChI=1S/C18H35F3N4O2.HI/c1-3-22-17(23-8-4-10-25(2)15-18(19,20)21)24-9-5-11-27-14-16-6-12-26-13-7-16;/h16H,3-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: MZVYZHYUNDIIKS-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.88
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-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643873) is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCCN(C)CC(F)(F)F.I.

What is the InChIKey of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is MZVYZHYUNDIIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N4O2.HI/c1-3-22-17(23-8-4-10-25(2)15-18(19,20)21)24-9-5-11-27-14-16-6-12-26-13-7-16;/h16H,3-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).