3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C18H33F3N4O — CID 109384818

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)N(C)CC1CCOC1
InChIInChI=1S/C18H33F3N4O/c1-3-22-17(24(2)12-16-7-11-26-13-16)23-8-4-15-5-9-25(10-6-15)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,23)
InChIKeyRSBWVXQAIXTYRX-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.58
Rot. Bonds7

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 109384818) has the molecular formula C18H33F3N4O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID109384818
Molecular FormulaC18H33F3N4O
Molecular Weight378.48 g/mol
Exact Mass378.26
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)N(C)CC1CCOC1
InChIInChI=1S/C18H33F3N4O/c1-3-22-17(24(2)12-16-7-11-26-13-16)23-8-4-15-5-9-25(10-6-15)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,23)
InChIKeyRSBWVXQAIXTYRX-UHFFFAOYSA-N
XLogP2.58
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.58
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

N-ethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379382
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
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
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109382649
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109382650
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109383729
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine
CID 109383730
1,2-Dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384489
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109384817

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 109384818) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is RSBWVXQAIXTYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O/c1-3-22-17(24(2)12-16-7-11-26-13-16)23-8-4-15-5-9-25(10-6-15)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,23).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 109384818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).