1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H33IN4O3 — CID 111271190

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111271190) 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)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• PubChem CID: 111271190
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCC1COc2ccccc2O1)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-15(2)17(24-8-10-25-11-9-24)13-23-20(21-3)22-12-16-14-26-18-6-4-5-7-19(18)27-16;/h4-7,15-17H,8-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: SNSIBWWFINFODR-UHFFFAOYSA-N
• XLogP: 1.97
• 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	1.97
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)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111271190) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(/NCC1COc2ccccc2O1)NCC(C(C)C)N1CCOCC1.I.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The InChIKey is SNSIBWWFINFODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-15(2)17(24-8-10-25-11-9-24)13-23-20(21-3)22-12-16-14-26-18-6-4-5-7-19(18)27-16;/h4-7,15-17H,8-14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 1.97, 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)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111271190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).