3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C17H22ClIN4O2S — CID 109422939

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422939) has the molecular formula C17H22ClIN4O2S and a molecular weight of 508.81 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109422939
• Molecular Formula: C17H22ClIN4O2S
• Molecular Weight: 508.81 g/mol
• Exact Mass: 508.02
• IUPAC Name: 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C17H21ClN4O2S.HI/c1-11-21-13(10-25-11)9-22(3)17(19-2)20-8-12-6-14(18)16-15(7-12)23-4-5-24-16;/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20);1H
• InChIKey: DDANQKLMIZBASD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.81
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422939) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N(C)Cc1csc(C)n1.I.

What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is DDANQKLMIZBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S.HI/c1-11-21-13(10-25-11)9-22(3)17(19-2)20-8-12-6-14(18)16-15(7-12)23-4-5-24-16;/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20);1H.

What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).