1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide

C22H25IN4O2 — CID 111380236

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111380236) has the molecular formula C22H25IN4O2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111380236
• Molecular Formula: C22H25IN4O2
• Molecular Weight: 504.37 g/mol
• Exact Mass: 504.10
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc2cccnc12)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C22H24N4O2.HI/c1-2-23-22(25-12-10-16-8-9-19-20(13-16)28-15-27-19)26-14-18-6-3-5-17-7-4-11-24-21(17)18;/h3-9,11,13H,2,10,12,14-15H2,1H3,(H2,23,25,26);1H
• InChIKey: YMFZHPZYRJCDHP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111380236) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc2cccnc12)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?

The InChIKey is YMFZHPZYRJCDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.HI/c1-2-23-22(25-12-10-16-8-9-19-20(13-16)28-15-27-19)26-14-18-6-3-5-17-7-4-11-24-21(17)18;/h3-9,11,13H,2,10,12,14-15H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).