1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C15H29F3N4O — CID 111968015

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCOC
InChIInChI=1S/C15H29F3N4O/c1-3-19-14(21-8-11-23-2)20-7-4-13-5-9-22(10-6-13)12-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyLLSREFJUUMDNQI-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.85
Rot. Bonds8

About 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968015) has the molecular formula C15H29F3N4O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968015
Molecular FormulaC15H29F3N4O
Molecular Weight338.42 g/mol
Exact Mass338.23
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCOC
InChIInChI=1S/C15H29F3N4O/c1-3-19-14(21-8-11-23-2)20-7-4-13-5-9-22(10-6-13)12-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyLLSREFJUUMDNQI-UHFFFAOYSA-N
XLogP1.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968015) is 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCOC.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is LLSREFJUUMDNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O/c1-3-19-14(21-8-11-23-2)20-7-4-13-5-9-22(10-6-13)12-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).