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

C15H27F3N4O — CID 109473019

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C15H27F3N4O/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)
InChIKeyWISYLENHPGLFMU-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.29
Rot. Bonds6

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

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473019) has the molecular formula C15H27F3N4O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473019
Molecular FormulaC15H27F3N4O
Molecular Weight336.40 g/mol
Exact Mass336.21
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C15H27F3N4O/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)
InChIKeyWISYLENHPGLFMU-UHFFFAOYSA-N
XLogP2.29
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.29
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'}

Analyze 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109473019) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCC(=O)N1CCCCC1C.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is WISYLENHPGLFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O/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).
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 336.40 g/mol, XLogP of 2.29, 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 is sourced from PubChem (CID 109473019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).