1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H25IN6O2 — CID 111381056

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111381056) has the molecular formula C21H25IN6O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111381056
• Molecular Formula: C21H25IN6O2
• Molecular Weight: 520.38 g/mol
• Exact Mass: 520.11
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C21H24N6O2.HI/c1-2-22-21(24-10-6-16-4-5-18-19(12-16)29-15-28-18)25-14-17-7-9-23-20(13-17)27-11-3-8-26-27;/h3-5,7-9,11-13H,2,6,10,14-15H2,1H3,(H2,22,24,25);1H
• InChIKey: NNNNKBHOPSWGNC-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111381056) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is NNNNKBHOPSWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.HI/c1-2-22-21(24-10-6-16-4-5-18-19(12-16)29-15-28-18)25-14-17-7-9-23-20(13-17)27-11-3-8-26-27;/h3-5,7-9,11-13H,2,6,10,14-15H2,1H3,(H2,22,24,25);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 520.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111381056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).