1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide

C20H33IN4O3 — CID 111837410

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111837410) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111837410
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCOCC1C)NCC1COc2ccccc2O1.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-4-21-20(22-11-15(2)24-9-10-25-13-16(24)3)23-12-17-14-26-18-7-5-6-8-19(18)27-17;/h5-8,15-17H,4,9-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: KZBHWXKYAZSVHG-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	2.11
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 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide (CID 111837410) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1C)NCC1COc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is KZBHWXKYAZSVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-4-21-20(22-11-15(2)24-9-10-25-13-16(24)3)23-12-17-14-26-18-7-5-6-8-19(18)27-17;/h5-8,15-17H,4,9-14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111837410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).