1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H32IN5O3 — CID 111380520

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111380520) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111380520
• Molecular Formula: C23H32IN5O3
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.15
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C23H31N5O3.HI/c1-3-24-23(25-9-8-18-4-6-20-21(12-18)31-16-30-20)27-14-19-5-7-22(26-13-19)28-10-11-29-17(2)15-28;/h4-7,12-13,17H,3,8-11,14-16H2,1-2H3,(H2,24,25,27);1H
• InChIKey: OLOMVGCRIJLTPQ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 80.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111380520) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is OLOMVGCRIJLTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.HI/c1-3-24-23(25-9-8-18-4-6-20-21(12-18)31-16-30-20)27-14-19-5-7-22(26-13-19)28-10-11-29-17(2)15-28;/h4-7,12-13,17H,3,8-11,14-16H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111380520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).