N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C19H30F2IN3O3 — CID 111747990

About N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747990) has the molecular formula C19H30F2IN3O3 and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111747990
• Molecular Formula: C19H30F2IN3O3
• Molecular Weight: 513.37 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(OCC(F)F)c1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C19H29F2N3O3.HI/c1-22-19(24-7-6-16(12-24)13-26-9-8-25-2)23-11-15-4-3-5-17(10-15)27-14-18(20)21;/h3-5,10,16,18H,6-9,11-14H2,1-2H3,(H,22,23);1H
• InChIKey: BZSVGTKWMXPUNV-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
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 N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111747990) is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(OCC(F)F)c1)N1CCC(COCCOC)C1.I.

What is the InChIKey of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is BZSVGTKWMXPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O3.HI/c1-22-19(24-7-6-16(12-24)13-26-9-8-25-2)23-11-15-4-3-5-17(10-15)27-14-18(20)21;/h3-5,10,16,18H,6-9,11-14H2,1-2H3,(H,22,23);1H.

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

N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 513.37 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).