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

C18H31F3IN5O — CID 109379075

IUPACN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H30F3N5O.HI/c1-6-22-16(24-12-15-23-11-14(27-15)17(3,4)5)26-9-7-25(8-10-26)13(2)18(19,20)21;/h11,13H,6-10,12H2,1-5H3,(H,22,24);1H
InChIKeyFQXZDCGJJFMEDZ-UHFFFAOYSA-N
MW517.38 g/mol
LogP3.62
Rot. Bonds4

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

N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379075) has the molecular formula C18H31F3IN5O and a molecular weight of 517.38 g/mol. Its IUPAC name is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379075
Molecular FormulaC18H31F3IN5O
Molecular Weight517.38 g/mol
Exact Mass517.15
IUPAC NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H30F3N5O.HI/c1-6-22-16(24-12-15-23-11-14(27-15)17(3,4)5)26-9-7-25(8-10-26)13(2)18(19,20)21;/h11,13H,6-10,12H2,1-5H3,(H,22,24);1H
InChIKeyFQXZDCGJJFMEDZ-UHFFFAOYSA-N
XLogP3.62
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379075) is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FQXZDCGJJFMEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5O.HI/c1-6-22-16(24-12-15-23-11-14(27-15)17(3,4)5)26-9-7-25(8-10-26)13(2)18(19,20)21;/h11,13H,6-10,12H2,1-5H3,(H,22,24);1H.
What are the key properties of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).