3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C18H27F3IN3O3 — CID 111736030

About 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736030) has the molecular formula C18H27F3IN3O3 and a molecular weight of 517.33 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111736030
• Molecular Formula: C18H27F3IN3O3
• Molecular Weight: 517.33 g/mol
• Exact Mass: 517.10
• IUPAC Name: 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCC(F)(F)F)c(OC)c1)N1CCC(COC)C1.I
• InChI: InChI=1S/C18H26F3N3O3.HI/c1-22-17(24-7-6-14(10-24)11-25-2)23-9-13-4-5-15(16(8-13)26-3)27-12-18(19,20)21;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,22,23);1H
• InChIKey: JIHRAIHHFJQPDW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.33
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
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 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111736030) is 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)c(OC)c1)N1CCC(COC)C1.I.

What is the InChIKey of 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is JIHRAIHHFJQPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3.HI/c1-22-17(24-7-6-14(10-24)11-25-2)23-9-13-4-5-15(16(8-13)26-3)27-12-18(19,20)21;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,22,23);1H.

What are the key properties of 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 517.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).