1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C19H22F3IN4O2 — CID 111950446

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111950446) has the molecular formula C19H22F3IN4O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111950446
• Molecular Formula: C19H22F3IN4O2
• Molecular Weight: 522.31 g/mol
• Exact Mass: 522.07
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C19H21F3N4O2.HI/c1-23-18(26-11-15-9-14-4-2-3-5-16(14)28-15)25-10-13-6-7-24-17(8-13)27-12-19(20,21)22;/h2-8,15H,9-12H2,1H3,(H2,23,25,26);1H
• InChIKey: KUFMWZUYBPFGNY-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.31
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111950446) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is KUFMWZUYBPFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2.HI/c1-23-18(26-11-15-9-14-4-2-3-5-16(14)28-15)25-10-13-6-7-24-17(8-13)27-12-19(20,21)22;/h2-8,15H,9-12H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 522.31 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111950446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).