2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C21H30IN3O4 — CID 111672813

About 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111672813) has the molecular formula C21H30IN3O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111672813
• Molecular Formula: C21H30IN3O4
• Molecular Weight: 515.39 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C21H29N3O4.HI/c1-5-22-19(24-13-21(4,25)18-7-6-10-26-18)23-12-20(2,3)15-8-9-16-17(11-15)28-14-27-16;/h6-11,25H,5,12-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: FNDZXHGOSJSLKW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111672813) is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)NCC(C)(O)c1ccco1.I.

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

The InChIKey is FNDZXHGOSJSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.HI/c1-5-22-19(24-13-21(4,25)18-7-6-10-26-18)23-12-20(2,3)15-8-9-16-17(11-15)28-14-27-16;/h6-11,25H,5,12-14H2,1-4H3,(H2,22,23,24);1H.

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

2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111672813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).