1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C15H30F3IN4 — CID 109470635

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCCN(C)CC(F)(F)F)CCC1.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-14(7-5-8-14)11-21-13(19-2)20-9-6-10-22(3)12-15(16,17)18;/h4-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXXOHHWGBCLORIZ-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.23
Rot. Bonds8

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 109470635) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID109470635
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCCN(C)CC(F)(F)F)CCC1.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-14(7-5-8-14)11-21-13(19-2)20-9-6-10-22(3)12-15(16,17)18;/h4-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXXOHHWGBCLORIZ-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109468598
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109468599
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109468694
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109468695
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109468806
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109468807
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109469038
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109469039
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109469256
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109469257
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109469266
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine
CID 109469267

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 109470635) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCC1(CN/C(=N/C)NCCCN(C)CC(F)(F)F)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is XXOHHWGBCLORIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-4-14(7-5-8-14)11-21-13(19-2)20-9-6-10-22(3)12-15(16,17)18;/h4-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 109470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).