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

C19H37IN6O2 — CID 111621047

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111621047) has the molecular formula C19H37IN6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111621047
• Molecular Formula: C19H37IN6O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C19H36N6O2.HI/c1-7-20-18(22-11-16-23-17(27-24-16)19(4,5)6)21-10-15-13-25(8-9-26-15)12-14(2)3;/h14-15H,7-13H2,1-6H3,(H2,20,21,22);1H
• InChIKey: HMTXCOKLNRJQKQ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
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 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111621047) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCC1CN(CC(C)C)CCO1.I.

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

The InChIKey is HMTXCOKLNRJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O2.HI/c1-7-20-18(22-11-16-23-17(27-24-16)19(4,5)6)21-10-15-13-25(8-9-26-15)12-14(2)3;/h14-15H,7-13H2,1-6H3,(H2,20,21,22);1H.

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111621047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).