1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C20H29IN4O2S — CID 111534709

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111534709) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111534709
• Molecular Formula: C20H29IN4O2S
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.11
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1cnc(CN/C(=N\C)NCC(C)(C)c2ccc3c(c2)OCCO3)s1.I
• InChI: InChI=1S/C20H28N4O2S.HI/c1-5-15-11-22-18(27-15)12-23-19(21-4)24-13-20(2,3)14-6-7-16-17(10-14)26-9-8-25-16;/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H2,21,23,24);1H
• InChIKey: AYRDKATWMIJECU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111534709) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCC(C)(C)c2ccc3c(c2)OCCO3)s1.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is AYRDKATWMIJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-5-15-11-22-18(27-15)12-23-19(21-4)24-13-20(2,3)14-6-7-16-17(10-14)26-9-8-25-16;/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H2,21,23,24);1H.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111534709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).