2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C18H27IN4O3S — CID 111407240

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111407240) has the molecular formula C18H27IN4O3S and a molecular weight of 506.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111407240
• Molecular Formula: C18H27IN4O3S
• Molecular Weight: 506.41 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1coc(-c2cccs2)n1.I
• InChI: InChI=1S/C18H26N4O3S.HI/c1-19-18(20-7-4-8-23-13-15-5-2-9-24-15)21-11-14-12-25-17(22-14)16-6-3-10-26-16;/h3,6,10,12,15H,2,4-5,7-9,11,13H2,1H3,(H2,19,20,21);1H
• InChIKey: RABNJAWQXQVWFK-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111407240) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1coc(-c2cccs2)n1.I.

What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is RABNJAWQXQVWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.HI/c1-19-18(20-7-4-8-23-13-15-5-2-9-24-15)21-11-14-12-25-17(22-14)16-6-3-10-26-16;/h3,6,10,12,15H,2,4-5,7-9,11,13H2,1H3,(H2,19,20,21);1H.

What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 506.41 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111407240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).