2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H28F3IN4O — CID 109474152

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-4-18-12(19-8-5-14(15,16)17)20-11-13(21(2)3)6-9-22-10-7-13;/h4-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyMBQWUSAYMOCYGX-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.22
Rot. Bonds6

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474152) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474152
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-4-18-12(19-8-5-14(15,16)17)20-11-13(21(2)3)6-9-22-10-7-13;/h4-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyMBQWUSAYMOCYGX-UHFFFAOYSA-N
XLogP2.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474152) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is MBQWUSAYMOCYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-4-18-12(19-8-5-14(15,16)17)20-11-13(21(2)3)6-9-22-10-7-13;/h4-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).