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

C23H31IN6O — CID 111606816

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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111606816) has the molecular formula C23H31IN6O and a molecular weight of 534.45 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111606816
• Molecular Formula: C23H31IN6O
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1-c1ccc(Cn2cncn2)cc1)NCC(C)(C)OC.I
• InChI: InChI=1S/C23H30N6O.HI/c1-23(2,30-4)15-27-22(24-3)26-13-20-7-5-6-8-21(20)19-11-9-18(10-12-19)14-29-17-25-16-28-29;/h5-12,16-17H,13-15H2,1-4H3,(H2,24,26,27);1H
• InChIKey: HDHWRGHTIWURII-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.70
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-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (CID 111606816) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

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

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

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

The InChIKey is HDHWRGHTIWURII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.HI/c1-23(2,30-4)15-27-22(24-3)26-13-20-7-5-6-8-21(20)19-11-9-18(10-12-19)14-29-17-25-16-28-29;/h5-12,16-17H,13-15H2,1-4H3,(H2,24,26,27);1H.

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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111606816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).