N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C21H33IN6O — CID 111743404

About N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743404) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111743404
• Molecular Formula: C21H33IN6O
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1OCCN(C)C)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C21H32N6O.HI/c1-22-21(27-10-9-18(16-27)19-14-24-26(4)15-19)23-13-17-7-5-6-8-20(17)28-12-11-25(2)3;/h5-8,14-15,18H,9-13,16H2,1-4H3,(H,22,23);1H
• InChIKey: PJOBPEXVXSJDQI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743404) is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1OCCN(C)C)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is PJOBPEXVXSJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-22-21(27-10-9-18(16-27)19-14-24-26(4)15-19)23-13-17-7-5-6-8-20(17)28-12-11-25(2)3;/h5-8,14-15,18H,9-13,16H2,1-4H3,(H,22,23);1H.

What are the key properties of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).