1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C15H27F3N4O — CID 109383918

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(CC(F)(F)F)C1)N(C)CC1CCOC1
InChIInChI=1S/C15H27F3N4O/c1-19-14(21(2)8-13-4-6-23-10-13)20-7-12-3-5-22(9-12)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyBXPUVHFWMOIKNV-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.41
Rot. Bonds5

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 109383918) has the molecular formula C15H27F3N4O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID109383918
Molecular FormulaC15H27F3N4O
Molecular Weight336.40 g/mol
Exact Mass336.21
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(CC(F)(F)F)C1)N(C)CC1CCOC1
InChIInChI=1S/C15H27F3N4O/c1-19-14(21(2)8-13-4-6-23-10-13)20-7-12-3-5-22(9-12)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyBXPUVHFWMOIKNV-UHFFFAOYSA-N
XLogP1.41
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.41
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'}

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Related Compounds

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-[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
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109383619

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 109383918) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCC1CCN(CC(F)(F)F)C1)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is BXPUVHFWMOIKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O/c1-19-14(21(2)8-13-4-6-23-10-13)20-7-12-3-5-22(9-12)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 336.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109383918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).