1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C23H34N4O3 — CID 111648098

About 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111648098) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
• PubChem CID: 111648098
• Molecular Formula: C23H34N4O3
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.26
• IUPAC Name: 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CCCOCC1CCOC1)NCCc1coc(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C23H34N4O3/c1-3-24-23(25-11-4-13-28-15-19-10-14-29-16-19)26-12-9-21-17-30-22(27-21)20-7-5-18(2)6-8-20/h5-8,17,19H,3-4,9-16H2,1-2H3,(H2,24,25,26)
• InChIKey: MYIJMWVSDJXTKZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111648098) is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCc1coc(-c2ccc(C)cc2)n1.

What is the InChIKey of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

The InChIKey is MYIJMWVSDJXTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-24-23(25-11-4-13-28-15-19-10-14-29-16-19)26-12-9-21-17-30-22(27-21)20-7-5-18(2)6-8-20/h5-8,17,19H,3-4,9-16H2,1-2H3,(H2,24,25,26).

What are the key properties of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111648098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).