1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H27F3IN5O — CID 109474322

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474322) has the molecular formula C14H27F3IN5O and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109474322
• Molecular Formula: C14H27F3IN5O
• Molecular Weight: 465.30 g/mol
• Exact Mass: 465.12
• IUPAC Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(C)=O)CC1.I
• InChI: InChI=1S/C14H26F3N5O.HI/c1-3-18-13(19-5-4-14(15,16)17)20-6-7-21-8-10-22(11-9-21)12(2)23;/h3-11H2,1-2H3,(H2,18,19,20);1H
• InChIKey: DVYFJPLRBFBUIR-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.30
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474322) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(C)=O)CC1.I.

What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The InChIKey is DVYFJPLRBFBUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O.HI/c1-3-18-13(19-5-4-14(15,16)17)20-6-7-21-8-10-22(11-9-21)12(2)23;/h3-11H2,1-2H3,(H2,18,19,20);1H.

What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 465.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).