2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H35IN4O3 — CID 111188668

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111188668) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111188668
• Molecular Formula: C21H35IN4O3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCCO2)NCCN1CCOCC1.I
• InChI: InChI=1S/C21H34N4O3.HI/c1-4-22-20(23-7-8-25-9-11-26-12-10-25)24-16-21(2,3)17-5-6-18-19(15-17)28-14-13-27-18;/h5-6,15H,4,7-14,16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: HELNOPVZJBPHKW-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 67.35 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	518.44
LogP ≤ 5	2.24
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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111188668) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCCO2)NCCN1CCOCC1.I.

What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is HELNOPVZJBPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-4-22-20(23-7-8-25-9-11-26-12-10-25)24-16-21(2,3)17-5-6-18-19(15-17)28-14-13-27-18;/h5-6,15H,4,7-14,16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111188668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).