1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide

C21H30IN5O2 — CID 111270358

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111270358) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111270358
• Molecular Formula: C21H30IN5O2
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)c1ccc(CN/C(=N\C)NCC2COc3ccccc3O2)cn1.I
• InChI: InChI=1S/C21H29N5O2.HI/c1-4-26(5-2)20-11-10-16(12-23-20)13-24-21(22-3)25-14-17-15-27-18-8-6-7-9-19(18)28-17;/h6-12,17H,4-5,13-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: ROIZEKNJVCQYIG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 71.01 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	511.41
LogP ≤ 5	3.05
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-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide (CID 111270358) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N\C)NCC2COc3ccccc3O2)cn1.I.

What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

The InChIKey is ROIZEKNJVCQYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-4-26(5-2)20-11-10-16(12-23-20)13-24-21(22-3)25-14-17-15-27-18-8-6-7-9-19(18)28-17;/h6-12,17H,4-5,13-15H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111270358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).