1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C15H30F3IN4O3S — CID 111559463

IUPAC1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O3S.HI/c1-3-4-10-25-11-7-20-14(19-2)21-12-13-5-8-22(9-6-13)26(23,24)15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyAUURRKNJVVMZBI-UHFFFAOYSA-N
MW530.40 g/mol
LogP2.15
Rot. Bonds9

About 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559463) has the molecular formula C15H30F3IN4O3S and a molecular weight of 530.40 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559463
Molecular FormulaC15H30F3IN4O3S
Molecular Weight530.40 g/mol
Exact Mass530.10
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O3S.HI/c1-3-4-10-25-11-7-20-14(19-2)21-12-13-5-8-22(9-6-13)26(23,24)15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyAUURRKNJVVMZBI-UHFFFAOYSA-N
XLogP2.15
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109385864
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
2-Methyl-1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109595954
1-(2-Butoxyethyl)-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636396
1-(2-Butoxyethyl)-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636397
2-(2-Ethoxyethyl)-1-ethyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636406
2-(2-Ethoxyethyl)-1-ethyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636407

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559463) is 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCCCOCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is AUURRKNJVVMZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O3S.HI/c1-3-4-10-25-11-7-20-14(19-2)21-12-13-5-8-22(9-6-13)26(23,24)15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 530.40 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).