1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C22H32IN7O2 — CID 111674757

About 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111674757) has the molecular formula C22H32IN7O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111674757
• Molecular Formula: C22H32IN7O2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.17
• IUPAC Name: 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1cc(C(CC)CC)no1.I
• InChI: InChI=1S/C22H31N7O2.HI/c1-5-15(6-2)19-12-18(31-29-19)13-24-22(23-7-3)25-14-20-26-21(28-27-20)16-8-10-17(30-4)11-9-16;/h8-12,15H,5-7,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H
• InChIKey: KCELKPCKDRJKOJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 113.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
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 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111674757) is 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1cc(C(CC)CC)no1.I.

What is the InChIKey of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is KCELKPCKDRJKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2.HI/c1-5-15(6-2)19-12-18(31-29-19)13-24-22(23-7-3)25-14-20-26-21(28-27-20)16-8-10-17(30-4)11-9-16;/h8-12,15H,5-7,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H.

What are the key properties of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111674757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).