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

C25H39IN6 — CID 111740451

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

N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740451) has the molecular formula C25H39IN6 and a molecular weight of 550.53 g/mol. Its IUPAC name is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111740451
• Molecular Formula: C25H39IN6
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1CN(C)C1CCCCC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C25H38N6.HI/c1-26-25(31-14-13-22(19-31)23-16-28-30(3)18-23)27-15-20-9-7-8-10-21(20)17-29(2)24-11-5-4-6-12-24;/h7-10,16,18,22,24H,4-6,11-15,17,19H2,1-3H3,(H,26,27);1H
• InChIKey: GLBVTADBQJZPJU-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-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111740451) is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1CN(C)C1CCCCC1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is GLBVTADBQJZPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6.HI/c1-26-25(31-14-13-22(19-31)23-16-28-30(3)18-23)27-15-20-9-7-8-10-21(20)17-29(2)24-11-5-4-6-12-24;/h7-10,16,18,22,24H,4-6,11-15,17,19H2,1-3H3,(H,26,27);1H.

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

N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-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-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).