1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C17H29F3IN5O2 — CID 111653173

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111653173) has the molecular formula C17H29F3IN5O2 and a molecular weight of 519.35 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111653173
• Molecular Formula: C17H29F3IN5O2
• Molecular Weight: 519.35 g/mol
• Exact Mass: 519.13
• IUPAC Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C)CCCOC)NCc1cccnc1OCC(F)(F)F.I
• InChI: InChI=1S/C17H28F3N5O2.HI/c1-21-16(23-8-10-25(2)9-5-11-26-3)24-12-14-6-4-7-22-15(14)27-13-17(18,19)20;/h4,6-7H,5,8-13H2,1-3H3,(H2,21,23,24);1H
• InChIKey: KGCOLISSKHXNEC-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.35
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111653173) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1cccnc1OCC(F)(F)F.I.

What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is KGCOLISSKHXNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O2.HI/c1-21-16(23-8-10-25(2)9-5-11-26-3)24-12-14-6-4-7-22-15(14)27-13-17(18,19)20;/h4,6-7H,5,8-13H2,1-3H3,(H2,21,23,24);1H.

What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 519.35 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111653173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).