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

C19H24IN5O4 — CID 111845776

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111845776) has the molecular formula C19H24IN5O4 and a molecular weight of 513.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111845776
• Molecular Formula: C19H24IN5O4
• Molecular Weight: 513.34 g/mol
• Exact Mass: 513.09
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCNc1ccccc1[N+](=O)[O-].I
• InChI: InChI=1S/C19H23N5O4.HI/c1-2-20-19(23-12-14-7-8-17-18(11-14)28-13-27-17)22-10-9-21-15-5-3-4-6-16(15)24(25)26;/h3-8,11,21H,2,9-10,12-13H2,1H3,(H2,20,22,23);1H
• InChIKey: JDPARZHTJODHOX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111845776) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCNc1ccccc1[N+](=O)[O-].I.

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

The InChIKey is JDPARZHTJODHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4.HI/c1-2-20-19(23-12-14-7-8-17-18(11-14)28-13-27-17)22-10-9-21-15-5-3-4-6-16(15)24(25)26;/h3-8,11,21H,2,9-10,12-13H2,1H3,(H2,20,22,23);1H.

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 513.34 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111845776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).