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

C21H37IN4O3 — CID 111747746

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

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747746) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111747746
• Molecular Formula: C21H37IN4O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(OCCN(C)C)c1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C21H36N4O3.HI/c1-22-21(25-9-8-19(16-25)17-27-13-12-26-4)23-15-18-6-5-7-20(14-18)28-11-10-24(2)3;/h5-7,14,19H,8-13,15-17H2,1-4H3,(H,22,23);1H
• InChIKey: MMRPRBNETUKDOX-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 58.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111747746) is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

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

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

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

The InChIKey is MMRPRBNETUKDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-22-21(25-9-8-19(16-25)17-27-13-12-26-4)23-15-18-6-5-7-20(14-18)28-11-10-24(2)3;/h5-7,14,19H,8-13,15-17H2,1-4H3,(H,22,23);1H.

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

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).