1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H24F3N3O2 — CID 109385253

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C17H24F3N3O2/c1-21-16(23(2)10-13-7-8-24-11-13)22-9-14-5-3-4-6-15(14)25-12-17(18,19)20/h3-6,13H,7-12H2,1-2H3,(H,21,22)
InChIKeySFXQOAWRPVRZDW-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.67
Rot. Bonds6

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 109385253) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID109385253
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C17H24F3N3O2/c1-21-16(23(2)10-13-7-8-24-11-13)22-9-14-5-3-4-6-15(14)25-12-17(18,19)20/h3-6,13H,7-12H2,1-2H3,(H,21,22)
InChIKeySFXQOAWRPVRZDW-UHFFFAOYSA-N
XLogP2.67
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.67
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

3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386515
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385140
3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386637
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109381635
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 109385275

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 109385253) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OCC(F)(F)F)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is SFXQOAWRPVRZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-21-16(23(2)10-13-7-8-24-11-13)22-9-14-5-3-4-6-15(14)25-12-17(18,19)20/h3-6,13H,7-12H2,1-2H3,(H,21,22).
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 359.39 g/mol, XLogP of 2.67, 6 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-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).