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

C13H28F3IN4O — CID 109472118

IUPAC1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCOC(CCN(C)C)CN/C(=N/C)NCCC(F)(F)F.I
InChIInChI=1S/C13H27F3N4O.HI/c1-5-21-11(6-9-20(3)4)10-19-12(17-2)18-8-7-13(14,15)16;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyIJLFLGNBBGSXOV-UHFFFAOYSA-N
MW440.29 g/mol
LogP2.08
Rot. Bonds9

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

1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472118) has the molecular formula C13H28F3IN4O and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472118
Molecular FormulaC13H28F3IN4O
Molecular Weight440.29 g/mol
Exact Mass440.13
IUPAC Name1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCOC(CCN(C)C)CN/C(=N/C)NCCC(F)(F)F.I
InChIInChI=1S/C13H27F3N4O.HI/c1-5-21-11(6-9-20(3)4)10-19-12(17-2)18-8-7-13(14,15)16;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyIJLFLGNBBGSXOV-UHFFFAOYSA-N
XLogP2.08
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 52.08
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 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472118) is 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCOC(CCN(C)C)CN/C(=N/C)NCCC(F)(F)F.I.
What is the InChIKey of 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is IJLFLGNBBGSXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4O.HI/c1-5-21-11(6-9-20(3)4)10-19-12(17-2)18-8-7-13(14,15)16;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 440.29 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).