1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C21H34IN5O2 — CID 109465015

About 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 109465015) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109465015
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
• SMILES: CCOC(C)c1noc(CN/C(=N\C)NCC(C)(C)c2ccc(CC)cc2)n1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-7-16-9-11-17(12-10-16)21(4,5)14-24-20(22-6)23-13-18-25-19(26-28-18)15(3)27-8-2;/h9-12,15H,7-8,13-14H2,1-6H3,(H2,22,23,24);1H
• InChIKey: OSANIQYRBMPMOI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.99
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-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 109465015) is 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCOC(C)c1noc(CN/C(=N\C)NCC(C)(C)c2ccc(CC)cc2)n1.I.

What is the InChIKey of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The InChIKey is OSANIQYRBMPMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-7-16-9-11-17(12-10-16)21(4,5)14-24-20(22-6)23-13-18-25-19(26-28-18)15(3)27-8-2;/h9-12,15H,7-8,13-14H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109465015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).