N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C20H39F3IN5 — CID 109379165

About N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379165) has the molecular formula C20H39F3IN5 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379165
• Molecular Formula: C20H39F3IN5
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H38F3N5.HI/c1-4-24-19(25-10-6-8-12-26-11-7-5-9-17(26)2)28-15-13-27(14-16-28)18(3)20(21,22)23;/h17-18H,4-16H2,1-3H3,(H,24,25);1H
• InChIKey: UFHPCFHARKYJDG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 34.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	3.79
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 N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379165) is N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is UFHPCFHARKYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3N5.HI/c1-4-24-19(25-10-6-8-12-26-11-7-5-9-17(26)2)28-15-13-27(14-16-28)18(3)20(21,22)23;/h17-18H,4-16H2,1-3H3,(H,24,25);1H.

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

N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 533.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).