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

C20H26F3IN4O — CID 109406685

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

2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109406685) has the molecular formula C20H26F3IN4O and a molecular weight of 522.35 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109406685
• Molecular Formula: C20H26F3IN4O
• Molecular Weight: 522.35 g/mol
• Exact Mass: 522.11
• IUPAC Name: 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccncc1C)NCc1ccc(COCC(F)(F)F)cc1.I
• InChI: InChI=1S/C20H25F3N4O.HI/c1-15-11-25-9-7-18(15)8-10-26-19(24-2)27-12-16-3-5-17(6-4-16)13-28-14-20(21,22)23;/h3-7,9,11H,8,10,12-14H2,1-2H3,(H2,24,26,27);1H
• InChIKey: IMWYLPZUHMABIJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109406685) is 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccncc1C)NCc1ccc(COCC(F)(F)F)cc1.I.

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

The InChIKey is IMWYLPZUHMABIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O.HI/c1-15-11-25-9-7-18(15)8-10-26-19(24-2)27-12-16-3-5-17(6-4-16)13-28-14-20(21,22)23;/h3-7,9,11H,8,10,12-14H2,1-2H3,(H2,24,26,27);1H.

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

2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.35 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109406685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).