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

C24H39IN6O — CID 111741606

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

N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741606) has the molecular formula C24H39IN6O and a molecular weight of 554.52 g/mol. Its IUPAC name is N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111741606
• Molecular Formula: C24H39IN6O
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.22
• IUPAC Name: N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C24H38N6O.HI/c1-6-25-24(30-13-12-20(18-30)21-15-27-28(4)17-21)26-16-23(29(7-2)8-3)19-10-9-11-22(14-19)31-5;/h9-11,14-15,17,20,23H,6-8,12-13,16,18H2,1-5H3,(H,25,26);1H
• InChIKey: UFEFXVDNLMFBIN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	3.88
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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111741606) is N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is UFEFXVDNLMFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O.HI/c1-6-25-24(30-13-12-20(18-30)21-15-27-28(4)17-21)26-16-23(29(7-2)8-3)19-10-9-11-22(14-19)31-5;/h9-11,14-15,17,20,23H,6-8,12-13,16,18H2,1-5H3,(H,25,26);1H.

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

N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).