1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H28F3IN4 — CID 111995334

IUPAC1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1.I
InChIInChI=1S/C15H27F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-13-5-9-22(10-6-13)11-12(2)3;/h13H,2,4-11H2,1,3H3,(H2,19,20,21);1H
InChIKeyOQXYGZABOLIWOU-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.15
Rot. Bonds6

About 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111995334) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111995334
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC Name1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1.I
InChIInChI=1S/C15H27F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-13-5-9-22(10-6-13)11-12(2)3;/h13H,2,4-11H2,1,3H3,(H2,19,20,21);1H
InChIKeyOQXYGZABOLIWOU-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111995334) is 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C=C(C)CN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1.I.
What is the InChIKey of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OQXYGZABOLIWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-13-5-9-22(10-6-13)11-12(2)3;/h13H,2,4-11H2,1,3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111995334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).