1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C18H32F3IN6O — CID 111650669

About 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111650669) has the molecular formula C18H32F3IN6O and a molecular weight of 532.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111650669
• Molecular Formula: C18H32F3IN6O
• Molecular Weight: 532.39 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN(C)CCCOC)NCCNc1ncccc1C(F)(F)F.I
• InChI: InChI=1S/C18H31F3N6O.HI/c1-4-22-17(26-11-13-27(2)12-6-14-28-3)25-10-9-24-16-15(18(19,20)21)7-5-8-23-16;/h5,7-8H,4,6,9-14H2,1-3H3,(H,23,24)(H2,22,25,26);1H
• InChIKey: DQLWWRSPWPRIPX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 73.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	2.65
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-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111650669) is 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)CCCOC)NCCNc1ncccc1C(F)(F)F.I.

What is the InChIKey of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The InChIKey is DQLWWRSPWPRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N6O.HI/c1-4-22-17(26-11-13-27(2)12-6-14-28-3)25-10-9-24-16-15(18(19,20)21)7-5-8-23-16;/h5,7-8H,4,6,9-14H2,1-3H3,(H,23,24)(H2,22,25,26);1H.

What are the key properties of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 532.39 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111650669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).