N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C25H39IN6 — CID 111995992

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

N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111995992) has the molecular formula C25H39IN6 and a molecular weight of 550.53 g/mol. Its IUPAC name is N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111995992
• Molecular Formula: C25H39IN6
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.23
• IUPAC Name: N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCCCC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C25H38N6.HI/c1-3-26-25(31-15-12-23(20-31)24-17-28-29(2)18-24)27-16-21-10-6-7-11-22(21)19-30-13-8-4-5-9-14-30;/h6-7,10-11,17-18,23H,3-5,8-9,12-16,19-20H2,1-2H3,(H,26,27);1H
• InChIKey: GPFPRROGFHZNIO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 48.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111995992) is N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCCCC1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is GPFPRROGFHZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6.HI/c1-3-26-25(31-15-12-23(20-31)24-17-28-29(2)18-24)27-16-21-10-6-7-11-22(21)19-30-13-8-4-5-9-14-30;/h6-7,10-11,17-18,23H,3-5,8-9,12-16,19-20H2,1-2H3,(H,26,27);1H.

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

N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111995992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).