1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C21H25IN4O3 — CID 110995524

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110995524) has the molecular formula C21H25IN4O3 and a molecular weight of 508.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110995524
• Molecular Formula: C21H25IN4O3
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.10
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C21H24N4O3.HI/c1-22-21(23-9-8-15-13-25-18-5-3-2-4-17(15)18)24-10-11-26-16-6-7-19-20(12-16)28-14-27-19;/h2-7,12-13,25H,8-11,14H2,1H3,(H2,22,23,24);1H
• InChIKey: VFLCMUBIUSZEBC-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 79.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110995524) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is VFLCMUBIUSZEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.HI/c1-22-21(23-9-8-15-13-25-18-5-3-2-4-17(15)18)24-10-11-26-16-6-7-19-20(12-16)28-14-27-19;/h2-7,12-13,25H,8-11,14H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 508.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110995524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).