2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H32IN7O — CID 111369348

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111369348) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111369348
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nncn1-c1ccccc1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C20H31N7O.HI/c1-16(2)13-26-9-10-28-18(14-26)11-22-20(21-3)23-12-19-25-24-15-27(19)17-7-5-4-6-8-17;/h4-8,15-16,18H,9-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: VNHCLKAHTFFMCW-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111369348) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nncn1-c1ccccc1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is VNHCLKAHTFFMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-16(2)13-26-9-10-28-18(14-26)11-22-20(21-3)23-12-19-25-24-15-27(19)17-7-5-4-6-8-17;/h4-8,15-16,18H,9-14H2,1-3H3,(H2,21,22,23);1H.

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

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).