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

C21H28IN3O4 — CID 110051129

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110051129) has the molecular formula C21H28IN3O4 and a molecular weight of 513.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110051129
• Molecular Formula: C21H28IN3O4
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\Cc2ccc3c(c2)OCO3)NCC2CCCCO2)c1
• InChI: InChI=1S/C21H27N3O4.HI/c1-2-10-26-18(4-1)14-24-21(22-9-8-17-5-3-11-25-17)23-13-16-6-7-19-20(12-16)28-15-27-19;/h3,5-7,11-12,18H,1-2,4,8-10,13-15H2,(H2,22,23,24);1H
• InChIKey: WGWQEPLCNUVBPV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110051129) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2ccc3c(c2)OCO3)NCC2CCCCO2)c1.

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

The InChIKey is WGWQEPLCNUVBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.HI/c1-2-10-26-18(4-1)14-24-21(22-9-8-17-5-3-11-25-17)23-13-16-6-7-19-20(12-16)28-15-27-19;/h3,5-7,11-12,18H,1-2,4,8-10,13-15H2,(H2,22,23,24);1H.

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).