2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C16H31F3N4O — CID 109473607

IUPAC2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4O/c1-6-20-14(21-8-7-16(17,18)19)22-11-15(4,5)23-9-12(2)24-13(3)10-23/h12-13H,6-11H2,1-5H3,(H2,20,21,22)
InChIKeyCKYVYQRAGFSPRK-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473607) has the molecular formula C16H31F3N4O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473607
Molecular FormulaC16H31F3N4O
Molecular Weight352.45 g/mol
Exact Mass352.24
IUPAC Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4O/c1-6-20-14(21-8-7-16(17,18)19)22-11-15(4,5)23-9-12(2)24-13(3)10-23/h12-13H,6-11H2,1-5H3,(H2,20,21,22)
InChIKeyCKYVYQRAGFSPRK-UHFFFAOYSA-N
XLogP2.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.38
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 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473607) is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCCC(F)(F)F.
What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CKYVYQRAGFSPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O/c1-6-20-14(21-8-7-16(17,18)19)22-11-15(4,5)23-9-12(2)24-13(3)10-23/h12-13H,6-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 352.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).