1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C17H26F3N3O — CID 111710401

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H26F3N3O/c1-16(2,3)14(24-5)11-23-15(21-4)22-10-12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,10-11H2,1-5H3,(H2,21,22,23)
InChIKeyBNJVPPZFPROFJF-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.43
Rot. Bonds5

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111710401) has the molecular formula C17H26F3N3O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111710401
Molecular FormulaC17H26F3N3O
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H26F3N3O/c1-16(2,3)14(24-5)11-23-15(21-4)22-10-12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,10-11H2,1-5H3,(H2,21,22,23)
InChIKeyBNJVPPZFPROFJF-UHFFFAOYSA-N
XLogP3.43
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
N-ethyl-4-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111710931
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111711246
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000670
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111709753
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419987
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709587
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111711296
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111710401) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BNJVPPZFPROFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O/c1-16(2,3)14(24-5)11-23-15(21-4)22-10-12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,10-11H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 345.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111710401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).