2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C21H29IN4O3 — CID 111270822

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111270822) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111270822
• Molecular Formula: C21H29IN4O3
• Molecular Weight: 512.39 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1COc2ccccc2O1)NCCCCn1ccccc1=O.I
• InChI: InChI=1S/C21H28N4O3.HI/c1-2-22-21(23-12-6-8-14-25-13-7-5-11-20(25)26)24-15-17-16-27-18-9-3-4-10-19(18)28-17;/h3-5,7,9-11,13,17H,2,6,8,12,14-16H2,1H3,(H2,22,23,24);1H
• InChIKey: WFVUETNMYJHEFZ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111270822) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC1COc2ccccc2O1)NCCCCn1ccccc1=O.I.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is WFVUETNMYJHEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-2-22-21(23-12-6-8-14-25-13-7-5-11-20(25)26)24-15-17-16-27-18-9-3-4-10-19(18)28-17;/h3-5,7,9-11,13,17H,2,6,8,12,14-16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).