2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C20H27F3IN5O — CID 111871656

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871656) has the molecular formula C20H27F3IN5O and a molecular weight of 537.37 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871656
• Molecular Formula: C20H27F3IN5O
• Molecular Weight: 537.37 g/mol
• Exact Mass: 537.12
• IUPAC Name: 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(OCC(F)(F)F)cc1.I
• InChI: InChI=1S/C20H26F3N5O.HI/c1-4-24-19(27-13-16-9-10-25-18(11-16)28(2)3)26-12-15-5-7-17(8-6-15)29-14-20(21,22)23;/h5-11H,4,12-14H2,1-3H3,(H2,24,26,27);1H
• InChIKey: PHMGFRGFGHZNEI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	3.96
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 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871656) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(OCC(F)(F)F)cc1.I.

What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PHMGFRGFGHZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O.HI/c1-4-24-19(27-13-16-9-10-25-18(11-16)28(2)3)26-12-15-5-7-17(8-6-15)29-14-20(21,22)23;/h5-11H,4,12-14H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.37 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).