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

C19H31F3IN5O2 — CID 111314035

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

1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111314035) has the molecular formula C19H31F3IN5O2 and a molecular weight of 545.39 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111314035
• Molecular Formula: C19H31F3IN5O2
• Molecular Weight: 545.39 g/mol
• Exact Mass: 545.15
• IUPAC Name: 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCC(C)(C)N1CCOCC1.I
• InChI: InChI=1S/C19H30F3N5O2.HI/c1-4-23-17(26-13-18(2,3)27-8-10-28-11-9-27)25-12-15-6-5-7-24-16(15)29-14-19(20,21)22;/h5-7H,4,8-14H2,1-3H3,(H2,23,25,26);1H
• InChIKey: SZRWXHNRRJTNHR-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	2.81
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-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111314035) is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCC(C)(C)N1CCOCC1.I.

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

The InChIKey is SZRWXHNRRJTNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O2.HI/c1-4-23-17(26-13-18(2,3)27-8-10-28-11-9-27)25-12-15-6-5-7-24-16(15)29-14-19(20,21)22;/h5-7H,4,8-14H2,1-3H3,(H2,23,25,26);1H.

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

1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 545.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111314035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).