1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

C20H30F3N3O2 — CID 109386515

IUPAC1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C20H30F3N3O2/c1-19(2,3)28-16-7-6-15(17(10-16)20(21,22)23)11-25-18(24-4)26(5)12-14-8-9-27-13-14/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,24,25)
InChIKeyFKHIACJFRCXFON-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.93
Rot. Bonds5

About 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386515) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386515
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC Name1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C20H30F3N3O2/c1-19(2,3)28-16-7-6-15(17(10-16)20(21,22)23)11-25-18(24-4)26(5)12-14-8-9-27-13-14/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,24,25)
InChIKeyFKHIACJFRCXFON-UHFFFAOYSA-N
XLogP3.93
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.93
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-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385140
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385187
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381367
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95323347

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109386515) is 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is FKHIACJFRCXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/c1-19(2,3)28-16-7-6-15(17(10-16)20(21,22)23)11-25-18(24-4)26(5)12-14-8-9-27-13-14/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,24,25).
What are the key properties of 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 401.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).