N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C22H35IN6O — CID 111742044

About N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742044) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742044
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N(C)C)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-6-23-22(28-12-11-17(16-28)18-13-25-27(4)15-18)24-14-20(26(2)3)19-9-7-8-10-21(19)29-5;/h7-10,13,15,17,20H,6,11-12,14,16H2,1-5H3,(H,23,24);1H
• InChIKey: KTSPSPFRVYCCQA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.10
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-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742044) is N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N(C)C)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is KTSPSPFRVYCCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-6-23-22(28-12-11-17(16-28)18-13-25-27(4)15-18)24-14-20(26(2)3)19-9-7-8-10-21(19)29-5;/h7-10,13,15,17,20H,6,11-12,14,16H2,1-5H3,(H,23,24);1H.

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

N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).