1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C18H28F3IN4O2S — CID 111810865

IUPAC1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.I
InChIInChI=1S/C18H27F3N4O2S.HI/c1-3-13(2)15-4-6-16(7-5-15)24-17(22)23-12-14-8-10-25(11-9-14)28(26,27)18(19,20)21;/h4-7,13-14H,3,8-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyDCAPCWVTUFNOQO-UHFFFAOYSA-N
MW548.41 g/mol
LogP4.11
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111810865) has the molecular formula C18H28F3IN4O2S and a molecular weight of 548.41 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111810865
Molecular FormulaC18H28F3IN4O2S
Molecular Weight548.41 g/mol
Exact Mass548.09
IUPAC Name1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.I
InChIInChI=1S/C18H27F3N4O2S.HI/c1-3-13(2)15-4-6-16(7-5-15)24-17(22)23-12-14-8-10-25(11-9-14)28(26,27)18(19,20)21;/h4-7,13-14H,3,8-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyDCAPCWVTUFNOQO-UHFFFAOYSA-N
XLogP4.11
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 54.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810814
1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810844
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 119147719
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-cyclohexyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560078
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 119147683
1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559727
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111810865) is 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DCAPCWVTUFNOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S.HI/c1-3-13(2)15-4-6-16(7-5-15)24-17(22)23-12-14-8-10-25(11-9-14)28(26,27)18(19,20)21;/h4-7,13-14H,3,8-12H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 548.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).