2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

C23H37IN4O2 — CID 111593579

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (PubChem CID 111593579) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
• PubChem CID: 111593579
• Molecular Formula: C23H37IN4O2
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCCOCCc1ccccc1.I
• InChI: InChI=1S/C23H36N4O2.HI/c1-5-24-22(27-18-21-26-17-20(29-21)23(2,3)4)25-14-9-10-15-28-16-13-19-11-7-6-8-12-19;/h6-8,11-12,17H,5,9-10,13-16,18H2,1-4H3,(H2,24,25,27);1H
• InChIKey: MCWQLVSVZBMAIW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (CID 111593579) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCCOCCc1ccccc1.I.

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

The InChIKey is MCWQLVSVZBMAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-5-24-22(27-18-21-26-17-20(29-21)23(2,3)4)25-14-9-10-15-28-16-13-19-11-7-6-8-12-19;/h6-8,11-12,17H,5,9-10,13-16,18H2,1-4H3,(H2,24,25,27);1H.

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111593579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).