1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

C21H34IN7O2 — CID 111767156

About 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111767156) has the molecular formula C21H34IN7O2 and a molecular weight of 543.45 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111767156
• Molecular Formula: C21H34IN7O2
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1noc(-c2ccccn2)n1.I
• InChI: InChI=1S/C21H33N7O2.HI/c1-4-22-21(25-13-17-15-28(11-12-29-17)14-16(2)3)24-10-8-19-26-20(30-27-19)18-7-5-6-9-23-18;/h5-7,9,16-17H,4,8,10-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: ZYQOBIGWZAOROI-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111767156) is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1noc(-c2ccccn2)n1.I.

What is the InChIKey of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is ZYQOBIGWZAOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2.HI/c1-4-22-21(25-13-17-15-28(11-12-29-17)14-16(2)3)24-10-8-19-26-20(30-27-19)18-7-5-6-9-23-18;/h5-7,9,16-17H,4,8,10-15H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111767156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).