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

C15H30F3IN4O — CID 109472558

IUPAC2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)OC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4O.HI/c1-4-19-14(21-8-6-15(16,17)18)20-7-5-9-22-10-12(2)23-13(3)11-22;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyVEKYMCBUSGYGBY-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.61
Rot. Bonds7

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

2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472558) has the molecular formula C15H30F3IN4O and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472558
Molecular FormulaC15H30F3IN4O
Molecular Weight466.33 g/mol
Exact Mass466.14
IUPAC Name2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)OC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4O.HI/c1-4-19-14(21-8-6-15(16,17)18)20-7-5-9-22-10-12(2)23-13(3)11-22;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyVEKYMCBUSGYGBY-UHFFFAOYSA-N
XLogP2.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472558) is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CC(C)OC(C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is VEKYMCBUSGYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O.HI/c1-4-19-14(21-8-6-15(16,17)18)20-7-5-9-22-10-12(2)23-13(3)11-22;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 466.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).