1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine

C14H27F3N4O — CID 109475097

IUPAC1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1C)NCCC(F)(F)F
InChIInChI=1S/C14H27F3N4O/c1-4-18-13(19-6-5-14(15,16)17)20-9-11(2)21-7-8-22-10-12(21)3/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
InChIKeyRBYAGAJXEMXZKU-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.60
Rot. Bonds6

About 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109475097) has the molecular formula C14H27F3N4O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109475097
Molecular FormulaC14H27F3N4O
Molecular Weight324.39 g/mol
Exact Mass324.21
IUPAC Name1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1C)NCCC(F)(F)F
InChIInChI=1S/C14H27F3N4O/c1-4-18-13(19-6-5-14(15,16)17)20-9-11(2)21-7-8-22-10-12(21)3/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
InChIKeyRBYAGAJXEMXZKU-UHFFFAOYSA-N
XLogP1.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109475097) is 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1C)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RBYAGAJXEMXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O/c1-4-18-13(19-6-5-14(15,16)17)20-9-11(2)21-7-8-22-10-12(21)3/h11-12H,4-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109475097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).