1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C21H33IN6O — CID 111701208

About 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111701208) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111701208
• Molecular Formula: C21H33IN6O
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.18
• IUPAC Name: 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCn1cnnc1CC.I
• InChI: InChI=1S/C21H32N6O.HI/c1-3-19-26-25-17-27(19)13-12-23-20(22-4-2)24-16-21(10-14-28-15-11-21)18-8-6-5-7-9-18;/h5-9,17H,3-4,10-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: AVTIIJAQQPDWNP-UHFFFAOYSA-N
• XLogP: 2.76
• 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	512.44
LogP ≤ 5	2.76
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-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111701208) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCn1cnnc1CC.I.

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

The InChIKey is AVTIIJAQQPDWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-3-19-26-25-17-27(19)13-12-23-20(22-4-2)24-16-21(10-14-28-15-11-21)18-8-6-5-7-9-18;/h5-9,17H,3-4,10-16H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111701208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).