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

C19H24IN5O4 — CID 111379646

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111379646) has the molecular formula C19H24IN5O4 and a molecular weight of 513.34 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111379646
• Molecular Formula: C19H24IN5O4
• Molecular Weight: 513.34 g/mol
• Exact Mass: 513.09
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCNc1ccccc1[N+](=O)[O-])NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C19H23N5O4.HI/c1-20-19(22-9-8-14-6-7-17-18(12-14)28-13-27-17)23-11-10-21-15-4-2-3-5-16(15)24(25)26;/h2-7,12,21H,8-11,13H2,1H3,(H2,20,22,23);1H
• InChIKey: ACBZZDWMONDHQS-UHFFFAOYSA-N
• XLogP: 2.76
• 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	2.76
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 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111379646) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(\NCCNc1ccccc1[N+](=O)[O-])NCCc1ccc2c(c1)OCO2.I.

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

The InChIKey is ACBZZDWMONDHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4.HI/c1-20-19(22-9-8-14-6-7-17-18(12-14)28-13-27-17)23-11-10-21-15-4-2-3-5-16(15)24(25)26;/h2-7,12,21H,8-11,13H2,1H3,(H2,20,22,23);1H.

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 513.34 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 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]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111379646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).