1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C18H37F3IN5O — CID 111931013

About 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111931013) has the molecular formula C18H37F3IN5O and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
• PubChem CID: 111931013
• Molecular Formula: C18H37F3IN5O
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN(C)CC(F)(F)F.I
• InChI: InChI=1S/C18H36F3N5O.HI/c1-5-22-17(23-7-6-8-25(4)14-18(19,20)21)24-13-16(15(2)3)26-9-11-27-12-10-26;/h15-16H,5-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: AWUZQRXQZMPBDN-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111931013) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN(C)CC(F)(F)F.I.

What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The InChIKey is AWUZQRXQZMPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F3N5O.HI/c1-5-22-17(23-7-6-8-25(4)14-18(19,20)21)24-13-16(15(2)3)26-9-11-27-12-10-26;/h15-16H,5-14H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 523.43 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111931013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).