1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H28F3IN4O — CID 109473018

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)N1CCCCC1C.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-19-14(21-10-8-15(16,17)18)20-9-7-13(23)22-11-5-4-6-12(22)2;/h12H,3-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyZBSIOHNBFFHRRP-UHFFFAOYSA-N
MW464.31 g/mol
LogP2.90
Rot. Bonds6

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473018) has the molecular formula C15H28F3IN4O and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473018
Molecular FormulaC15H28F3IN4O
Molecular Weight464.31 g/mol
Exact Mass464.13
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)N1CCCCC1C.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-19-14(21-10-8-15(16,17)18)20-9-7-13(23)22-11-5-4-6-12(22)2;/h12H,3-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyZBSIOHNBFFHRRP-UHFFFAOYSA-N
XLogP2.90
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473018) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCC(=O)N1CCCCC1C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZBSIOHNBFFHRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O.HI/c1-3-19-14(21-10-8-15(16,17)18)20-9-7-13(23)22-11-5-4-6-12(22)2;/h12H,3-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 464.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).