2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H33F3IN5O2 — CID 111935126

About 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111935126) has the molecular formula C20H33F3IN5O2 and a molecular weight of 559.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111935126
• Molecular Formula: C20H33F3IN5O2
• Molecular Weight: 559.42 g/mol
• Exact Mass: 559.16
• IUPAC Name: 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCC(F)(F)F)nc1)NCC(CC(C)C)N1CCOCC1.I
• InChI: InChI=1S/C20H32F3N5O2.HI/c1-15(2)10-17(28-6-8-29-9-7-28)13-27-19(24-3)26-12-16-4-5-18(25-11-16)30-14-20(21,22)23;/h4-5,11,15,17H,6-10,12-14H2,1-3H3,(H2,24,26,27);1H
• InChIKey: UOJXJLVLOJBAGV-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	3.05
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 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111935126) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)nc1)NCC(CC(C)C)N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is UOJXJLVLOJBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O2.HI/c1-15(2)10-17(28-6-8-29-9-7-28)13-27-19(24-3)26-12-16-4-5-18(25-11-16)30-14-20(21,22)23;/h4-5,11,15,17H,6-10,12-14H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 559.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111935126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).