2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C17H25F3N4O2S — CID 111559642

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H25F3N4O2S/c1-13-3-5-14(6-4-13)11-22-16(21-2)23-12-15-7-9-24(10-8-15)27(25,26)17(18,19)20/h3-6,15H,7-12H2,1-2H3,(H2,21,22,23)
InChIKeyGSVHQZFEYSJCHP-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.22
Rot. Bonds5

About 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559642) has the molecular formula C17H25F3N4O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559642
Molecular FormulaC17H25F3N4O2S
Molecular Weight406.47 g/mol
Exact Mass406.17
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H25F3N4O2S/c1-13-3-5-14(6-4-13)11-22-16(21-2)23-12-15-7-9-24(10-8-15)27(25,26)17(18,19)20/h3-6,15H,7-12H2,1-2H3,(H2,21,22,23)
InChIKeyGSVHQZFEYSJCHP-UHFFFAOYSA-N
XLogP2.22
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560102
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559912
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559980
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560038
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559642) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(\NCc1ccc(C)cc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is GSVHQZFEYSJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S/c1-13-3-5-14(6-4-13)11-22-16(21-2)23-12-15-7-9-24(10-8-15)27(25,26)17(18,19)20/h3-6,15H,7-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 406.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).