1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H27F3IN5O — CID 109406681

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109406681) has the molecular formula C20H27F3IN5O and a molecular weight of 537.37 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109406681
• Molecular Formula: C20H27F3IN5O
• Molecular Weight: 537.37 g/mol
• Exact Mass: 537.12
• IUPAC Name: 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1cccc(N(C)C)n1.I
• InChI: InChI=1S/C20H26F3N5O.HI/c1-24-19(26-12-17-5-4-6-18(27-17)28(2)3)25-11-15-7-9-16(10-8-15)13-29-14-20(21,22)23;/h4-10H,11-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: NYHRYCAFLOJLSW-UHFFFAOYSA-N
• XLogP: 3.71
• 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	3.71
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-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109406681) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1cccc(N(C)C)n1.I.

What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NYHRYCAFLOJLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O.HI/c1-24-19(26-12-17-5-4-6-18(27-17)28(2)3)25-11-15-7-9-16(10-8-15)13-29-14-20(21,22)23;/h4-10H,11-14H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109406681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).