1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C21H26F2IN3O3 — CID 111288688

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111288688) has the molecular formula C21H26F2IN3O3 and a molecular weight of 533.36 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111288688
• Molecular Formula: C21H26F2IN3O3
• Molecular Weight: 533.36 g/mol
• Exact Mass: 533.10
• IUPAC Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)OCCO2)N(C)Cc1ccc(OC(F)F)cc1.I
• InChI: InChI=1S/C21H25F2N3O3.HI/c1-24-21(26(2)14-16-3-6-17(7-4-16)29-20(22)23)25-10-9-15-5-8-18-19(13-15)28-12-11-27-18;/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,25);1H
• InChIKey: ITLMQSPVZICSRW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.36
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111288688) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCCO2)N(C)Cc1ccc(OC(F)F)cc1.I.

What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is ITLMQSPVZICSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3.HI/c1-24-21(26(2)14-16-3-6-17(7-4-16)29-20(22)23)25-10-9-15-5-8-18-19(13-15)28-12-11-27-18;/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,25);1H.

What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 533.36 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111288688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).