1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C20H31IN4O3 — CID 111590968

About 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590968) has the molecular formula C20H31IN4O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590968
• Molecular Formula: C20H31IN4O3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCOCCOC)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C20H30N4O3.HI/c1-16-6-8-17(9-7-16)19-24-18(15-27-19)14-23-20(21-2)22-10-4-5-11-26-13-12-25-3;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: CASBVOKNRJLIRA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590968) is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCCCOCCOC)NCc1coc(-c2ccc(C)cc2)n1.I.

What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is CASBVOKNRJLIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.HI/c1-16-6-8-17(9-7-16)19-24-18(15-27-19)14-23-20(21-2)22-10-4-5-11-26-13-12-25-3;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H.

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

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).