4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide

C15H29F3IN5O — CID 110963468

About 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963468) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110963468
• Molecular Formula: C15H29F3IN5O
• Molecular Weight: 479.33 g/mol
• Exact Mass: 479.14
• IUPAC Name: 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)=O)CC1.I
• InChI: InChI=1S/C15H28F3N5O.HI/c1-4-19-14(23-10-8-22(9-11-23)13(2)24)20-6-5-7-21(3)12-15(16,17)18;/h4-12H2,1-3H3,(H,19,20);1H
• InChIKey: YMTPAILJJUPZPU-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide (CID 110963468) is 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)=O)CC1.I.

What is the InChIKey of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YMTPAILJJUPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-4-19-14(23-10-8-22(9-11-23)13(2)24)20-6-5-7-21(3)12-15(16,17)18;/h4-12H2,1-3H3,(H,19,20);1H.

What are the key properties of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).