1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H37IN6O — CID 111851577

About 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111851577) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111851577
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1Cn1cccn1)NCC(C)(C)N1CC(C)OC(C)C1.I
• InChI: InChI=1S/C23H36N6O.HI/c1-18-14-28(15-19(2)30-18)23(3,4)17-26-22(24-5)25-13-20-9-6-7-10-21(20)16-29-12-8-11-27-29;/h6-12,18-19H,13-17H2,1-5H3,(H2,24,25,26);1H
• InChIKey: STEAOTRNNAINMN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111851577) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1Cn1cccn1)NCC(C)(C)N1CC(C)OC(C)C1.I.

What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is STEAOTRNNAINMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-18-14-28(15-19(2)30-18)23(3,4)17-26-22(24-5)25-13-20-9-6-7-10-21(20)16-29-12-8-11-27-29;/h6-12,18-19H,13-17H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111851577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).