N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H25ClF3IN4 — CID 109378637

About N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378637) has the molecular formula C17H25ClF3IN4 and a molecular weight of 504.77 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378637
• Molecular Formula: C17H25ClF3IN4
• Molecular Weight: 504.77 g/mol
• Exact Mass: 504.08
• IUPAC Name: N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(Cl)c1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H24ClF3N4.HI/c1-13(17(19,20)21)24-8-10-25(11-9-24)16(22-2)23-7-6-14-4-3-5-15(18)12-14;/h3-5,12-13H,6-11H2,1-2H3,(H,22,23);1H
• InChIKey: LLVGTEAWKSVACL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.77
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378637) is N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LLVGTEAWKSVACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3N4.HI/c1-13(17(19,20)21)24-8-10-25(11-9-24)16(22-2)23-7-6-14-4-3-5-15(18)12-14;/h3-5,12-13H,6-11H2,1-2H3,(H,22,23);1H.

What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 504.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).