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

C20H39F3IN5 — CID 109378314

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

N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378314) has the molecular formula C20H39F3IN5 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378314
• Molecular Formula: C20H39F3IN5
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(CC(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H38F3N5.HI/c1-5-24-19(25-13-18-7-6-8-26(15-18)14-16(2)3)28-11-9-27(10-12-28)17(4)20(21,22)23;/h16-18H,5-15H2,1-4H3,(H,24,25);1H
• InChIKey: PODFAPGIRHQQOQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 34.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	3.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378314) is N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCN(CC(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is PODFAPGIRHQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3N5.HI/c1-5-24-19(25-13-18-7-6-8-26(15-18)14-16(2)3)28-11-9-27(10-12-28)17(4)20(21,22)23;/h16-18H,5-15H2,1-4H3,(H,24,25);1H.

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

N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 533.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).