1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C17H25IN6O3 — CID 111700804

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H24N6O3.HI/c1-3-16-22-21-11-23(16)8-6-19-17(18-2)20-7-9-24-13-4-5-14-15(10-13)26-12-25-14;/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyCCQJTRREEICWMV-UHFFFAOYSA-N
MW488.33 g/mol
LogP1.43
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111700804) has the molecular formula C17H25IN6O3 and a molecular weight of 488.33 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111700804
Molecular FormulaC17H25IN6O3
Molecular Weight488.33 g/mol
Exact Mass488.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H24N6O3.HI/c1-3-16-22-21-11-23(16)8-6-19-17(18-2)20-7-9-24-13-4-5-14-15(10-13)26-12-25-14;/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyCCQJTRREEICWMV-UHFFFAOYSA-N
XLogP1.43
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111700804) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCOc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CCQJTRREEICWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3.HI/c1-3-16-22-21-11-23(16)8-6-19-17(18-2)20-7-9-24-13-4-5-14-15(10-13)26-12-25-14;/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.33 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111700804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).