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

C18H35F3IN5O — CID 109378737

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

N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378737) has the molecular formula C18H35F3IN5O and a molecular weight of 521.41 g/mol. Its IUPAC name is N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378737
• Molecular Formula: C18H35F3IN5O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.18
• IUPAC Name: N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1(N(C)C)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H34F3N5O.HI/c1-5-22-16(23-14-17(24(3)4)6-12-27-13-7-17)26-10-8-25(9-11-26)15(2)18(19,20)21;/h15H,5-14H2,1-4H3,(H,22,23);1H
• InChIKey: PZHANCFDWVGXFH-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378737) is N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is PZHANCFDWVGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O.HI/c1-5-22-16(23-14-17(24(3)4)6-12-27-13-7-17)26-10-8-25(9-11-26)15(2)18(19,20)21;/h15H,5-14H2,1-4H3,(H,22,23);1H.

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

N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).