1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C21H30IN3O4 — CID 111399688

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111399688) has the molecular formula C21H30IN3O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111399688
• Molecular Formula: C21H30IN3O4
• Molecular Weight: 515.39 g/mol
• Exact Mass: 515.13
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCC(C)(C)c1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C21H29N3O4.HI/c1-21(2,16-7-8-18-19(12-16)28-15-27-18)14-24-20(22-3)23-9-5-10-25-13-17-6-4-11-26-17;/h4,6-8,11-12H,5,9-10,13-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: JBMPJYPNFBTVGA-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111399688) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCC(C)(C)c1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is JBMPJYPNFBTVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.HI/c1-21(2,16-7-8-18-19(12-16)28-15-27-18)14-24-20(22-3)23-9-5-10-25-13-17-6-4-11-26-17;/h4,6-8,11-12H,5,9-10,13-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111399688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).