1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

C17H29F3IN5O — CID 111606194

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111606194) has the molecular formula C17H29F3IN5O and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
• PubChem CID: 111606194
• Molecular Formula: C17H29F3IN5O
• Molecular Weight: 503.35 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)OC)NCCCNc1ccc(C(F)(F)F)cn1.I
• InChI: InChI=1S/C17H28F3N5O.HI/c1-5-21-15(25-12-16(2,3)26-4)23-10-6-9-22-14-8-7-13(11-24-14)17(18,19)20;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,22,24)(H2,21,23,25);1H
• InChIKey: NCNWKISSNLOYON-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 70.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
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-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111606194) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCCCNc1ccc(C(F)(F)F)cn1.I.

What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

The InChIKey is NCNWKISSNLOYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O.HI/c1-5-21-15(25-12-16(2,3)26-4)23-10-6-9-22-14-8-7-13(11-24-14)17(18,19)20;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,22,24)(H2,21,23,25);1H.

What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 503.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111606194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).