1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

C22H31IN4O3 — CID 111270218

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111270218) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111270218
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1OCCN(C)C)NCC1COc2ccccc2O1.I
• InChI: InChI=1S/C22H30N4O3.HI/c1-23-22(25-15-18-16-28-20-10-6-7-11-21(20)29-18)24-14-17-8-4-5-9-19(17)27-13-12-26(2)3;/h4-11,18H,12-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: GMLVNPNYOLSTPI-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	2.75
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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111270218) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1OCCN(C)C)NCC1COc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is GMLVNPNYOLSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-23-22(25-15-18-16-28-20-10-6-7-11-21(20)29-18)24-14-17-8-4-5-9-19(17)27-13-12-26(2)3;/h4-11,18H,12-16H2,1-3H3,(H2,23,24,25);1H.

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.75, 8 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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111270218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).