1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C17H21BrIN3O3 — CID 119132679

About 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119132679) has the molecular formula C17H21BrIN3O3 and a molecular weight of 522.18 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 119132679
• Molecular Formula: C17H21BrIN3O3
• Molecular Weight: 522.18 g/mol
• Exact Mass: 520.98
• IUPAC Name: 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccco1)NCc1cc(Br)c2c(c1)OCCO2.I
• InChI: InChI=1S/C17H20BrN3O3.HI/c1-19-17(20-5-4-13-3-2-6-22-13)21-11-12-9-14(18)16-15(10-12)23-7-8-24-16;/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H2,19,20,21);1H
• InChIKey: JLGHVVJTSVPDMZ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.18
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119132679) is 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1cc(Br)c2c(c1)OCCO2.I.

What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is JLGHVVJTSVPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3.HI/c1-19-17(20-5-4-13-3-2-6-22-13)21-11-12-9-14(18)16-15(10-12)23-7-8-24-16;/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H2,19,20,21);1H.

What are the key properties of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.18 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119132679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).