1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C15H28F3IN4O3S — CID 109385864

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H27F3N4O3S.HI/c1-19-14(21(2)10-13-5-8-25-11-13)20-9-12-3-6-22(7-4-12)26(23,24)15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyXAUAMYZTUOTHPD-UHFFFAOYSA-N
MW528.38 g/mol
LogP1.71
Rot. Bonds5

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109385864) has the molecular formula C15H28F3IN4O3S and a molecular weight of 528.38 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109385864
Molecular FormulaC15H28F3IN4O3S
Molecular Weight528.38 g/mol
Exact Mass528.09
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H27F3N4O3S.HI/c1-19-14(21(2)10-13-5-8-25-11-13)20-9-12-3-6-22(7-4-12)26(23,24)15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyXAUAMYZTUOTHPD-UHFFFAOYSA-N
XLogP1.71
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109382217
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109382649
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109382650
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109384817
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109384818
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109385865
1-Ethyl-2-[(2-methyloxolan-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109593507
1-Ethyl-2-[(2-methyloxolan-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109593508
2-Methyl-1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109595953
1-[3-(Cyclopropylmethoxy)propyl]-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636672
2-Methyl-1-[3-(2-methylpropoxy)propyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636964

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109385864) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is XAUAMYZTUOTHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O3S.HI/c1-19-14(21(2)10-13-5-8-25-11-13)20-9-12-3-6-22(7-4-12)26(23,24)15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109385864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).