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

C21H25IN6O — CID 111556038

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

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111556038) has the molecular formula C21H25IN6O and a molecular weight of 504.38 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111556038
• Molecular Formula: C21H25IN6O
• Molecular Weight: 504.38 g/mol
• Exact Mass: 504.11
• IUPAC Name: 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C=CCOc1ccccc1CN/C(=N\C)NCc1ccc(-n2cncn2)cc1.I
• InChI: InChI=1S/C21H24N6O.HI/c1-3-12-28-20-7-5-4-6-18(20)14-25-21(22-2)24-13-17-8-10-19(11-9-17)27-16-23-15-26-27;/h3-11,15-16H,1,12-14H2,2H3,(H2,22,24,25);1H
• InChIKey: NXGHFPNBIVZWLK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	3.32
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111556038) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCc1ccc(-n2cncn2)cc1.I.

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

The InChIKey is NXGHFPNBIVZWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.HI/c1-3-12-28-20-7-5-4-6-18(20)14-25-21(22-2)24-13-17-8-10-19(11-9-17)27-16-23-15-26-27;/h3-11,15-16H,1,12-14H2,2H3,(H2,22,24,25);1H.

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

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 504.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).