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

C22H29IN6O — CID 111234292

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

1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111234292) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111234292
• Molecular Formula: C22H29IN6O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1-c1ccc(Cn2cncn2)cc1)NC(C)COC.I
• InChI: InChI=1S/C22H28N6O.HI/c1-17(14-29-3)27-22(23-2)25-12-20-6-4-5-7-21(20)19-10-8-18(9-11-19)13-28-16-24-15-26-28;/h4-11,15-17H,12-14H2,1-3H3,(H2,23,25,27);1H
• InChIKey: WSTQWHJXWXRRLE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	3.31
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-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (CID 111234292) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1-c1ccc(Cn2cncn2)cc1)NC(C)COC.I.

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

The InChIKey is WSTQWHJXWXRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-17(14-29-3)27-22(23-2)25-12-20-6-4-5-7-21(20)19-10-8-18(9-11-19)13-28-16-24-15-26-28;/h4-11,15-17H,12-14H2,1-3H3,(H2,23,25,27);1H.

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

1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111234292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).