1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C21H32IN5OS — CID 111522381

About 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522381) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111522381
• Molecular Formula: C21H32IN5OS
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(C)s1)NCc1ccccc1CN1CC(C)OC(C)C1.I
• InChI: InChI=1S/C21H31N5OS.HI/c1-15-12-26(13-16(2)27-15)14-19-8-6-5-7-18(19)10-24-21(22-4)25-11-20-23-9-17(3)28-20;/h5-9,15-16H,10-14H2,1-4H3,(H2,22,24,25);1H
• InChIKey: ZKZJXJRGNWRHFG-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	3.54
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)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522381) is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCc1ccccc1CN1CC(C)OC(C)C1.I.

What is the InChIKey of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZKZJXJRGNWRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-15-12-26(13-16(2)27-15)14-19-8-6-5-7-18(19)10-24-21(22-4)25-11-20-23-9-17(3)28-20;/h5-9,15-16H,10-14H2,1-4H3,(H2,22,24,25);1H.

What are the key properties of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.54, 6 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)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).