1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

C19H23F3IN5O2 — CID 111843811

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111843811) has the molecular formula C19H23F3IN5O2 and a molecular weight of 537.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
• PubChem CID: 111843811
• Molecular Formula: C19H23F3IN5O2
• Molecular Weight: 537.32 g/mol
• Exact Mass: 537.08
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C19H22F3N5O2.HI/c1-23-18(27-10-13-3-5-15-16(9-13)29-12-28-15)25-8-2-7-24-17-6-4-14(11-26-17)19(20,21)22;/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,24,26)(H2,23,25,27);1H
• InChIKey: CIIAQBIWGONILR-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 79.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.32
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111843811) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is C/N=C(\NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

The InChIKey is CIIAQBIWGONILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2.HI/c1-23-18(27-10-13-3-5-15-16(9-13)29-12-28-15)25-8-2-7-24-17-6-4-14(11-26-17)19(20,21)22;/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,24,26)(H2,23,25,27);1H.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 537.32 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111843811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).