N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H31F3IN5O — CID 109378717

About N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378717) has the molecular formula C18H31F3IN5O and a molecular weight of 517.38 g/mol. Its IUPAC name is N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378717
• Molecular Formula: C18H31F3IN5O
• Molecular Weight: 517.38 g/mol
• Exact Mass: 517.15
• IUPAC Name: N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1c(C)noc1C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H30F3N5O.HI/c1-5-22-17(23-8-6-7-16-13(2)24-27-14(16)3)26-11-9-25(10-12-26)15(4)18(19,20)21;/h15H,5-12H2,1-4H3,(H,22,23);1H
• InChIKey: FHFRCEPUXMHXAL-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378717) is N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1c(C)noc1C)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is FHFRCEPUXMHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5O.HI/c1-5-22-17(23-8-6-7-16-13(2)24-27-14(16)3)26-11-9-25(10-12-26)15(4)18(19,20)21;/h15H,5-12H2,1-4H3,(H,22,23);1H.

What are the key properties of N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).