1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C13H26F3IN4O — CID 109384488

IUPAC1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C13H25F3N4O.HI/c1-17-12(20(3)8-11-4-7-21-9-11)18-5-6-19(2)10-13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyCUCKKZVAYHKKCI-UHFFFAOYSA-N
MW438.28 g/mol
LogP1.64
Rot. Bonds6

About 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109384488) has the molecular formula C13H26F3IN4O and a molecular weight of 438.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109384488
Molecular FormulaC13H26F3IN4O
Molecular Weight438.28 g/mol
Exact Mass438.11
IUPAC Name1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C13H25F3N4O.HI/c1-17-12(20(3)8-11-4-7-21-9-11)18-5-6-19(2)10-13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyCUCKKZVAYHKKCI-UHFFFAOYSA-N
XLogP1.64
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
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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Related Compounds

[(3S)-1-[2-[ethyl-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]ethyl]pyrrolidin-3-yl]methyl hypoiodite
CID 141870800
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109381655
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109381656
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381969
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
2-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109382059
2-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109382060
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109382217
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109384488) is 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CUCKKZVAYHKKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.HI/c1-17-12(20(3)8-11-4-7-21-9-11)18-5-6-19(2)10-13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 438.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109384488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).