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

C20H29IN4O2S — CID 111409396

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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111409396) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111409396
• Molecular Formula: C20H29IN4O2S
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.11
• IUPAC Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1nc(-c2ccccc2)cs1.I
• InChI: InChI=1S/C20H28N4O2S.HI/c1-21-20(22-10-6-11-25-14-17-9-5-12-26-17)23-13-19-24-18(15-27-19)16-7-3-2-4-8-16;/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,21,22,23);1H
• InChIKey: GEPNSSOTXOVZLH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	3.68
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 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111409396) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1nc(-c2ccccc2)cs1.I.

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

The InChIKey is GEPNSSOTXOVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-21-20(22-10-6-11-25-14-17-9-5-12-26-17)23-13-19-24-18(15-27-19)16-7-3-2-4-8-16;/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,21,22,23);1H.

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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111409396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).