2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H25BrIN3O3 — CID 109386956

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386956) has the molecular formula C17H25BrIN3O3 and a molecular weight of 526.21 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109386956
• Molecular Formula: C17H25BrIN3O3
• Molecular Weight: 526.21 g/mol
• Exact Mass: 525.01
• IUPAC Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N(C)CC1CCOC1.I
• InChI: InChI=1S/C17H24BrN3O3.HI/c1-3-19-17(21(2)9-12-4-5-22-10-12)20-8-13-6-14(18)16-15(7-13)23-11-24-16;/h6-7,12H,3-5,8-11H2,1-2H3,(H,19,20);1H
• InChIKey: HLBLABMNFIUYSJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.21
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
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 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386956) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N(C)CC1CCOC1.I.

What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is HLBLABMNFIUYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3.HI/c1-3-19-17(21(2)9-12-4-5-22-10-12)20-8-13-6-14(18)16-15(7-13)23-11-24-16;/h6-7,12H,3-5,8-11H2,1-2H3,(H,19,20);1H.

What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 526.21 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).