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

C14H26F3N5O — CID 111546971

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

4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide (PubChem CID 111546971) has the molecular formula C14H26F3N5O and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide
• PubChem CID: 111546971
• Molecular Formula: C14H26F3N5O
• Molecular Weight: 337.39 g/mol
• Exact Mass: 337.21
• IUPAC Name: 4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide
• SMILES: CCN/C(=N\CCN(C)CC(F)(F)F)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C14H26F3N5O/c1-4-18-13(19-5-6-20(3)11-14(15,16)17)22-9-7-21(8-10-22)12(2)23/h4-11H2,1-3H3,(H,18,19)
• InChIKey: AXSYDKCXYZSUPZ-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.39
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide?

The IUPAC name of 4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide (CID 111546971) is 4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide.

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

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

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

The InChIKey is AXSYDKCXYZSUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O/c1-4-18-13(19-5-6-20(3)11-14(15,16)17)22-9-7-21(8-10-22)12(2)23/h4-11H2,1-3H3,(H,18,19).

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

4-acetyl-N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide has a molecular weight of 337.39 g/mol, XLogP of 0.61, 5 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'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111546971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).