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

C15H29F3N4O3S — CID 111559464

IUPAC1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCCCOCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4O3S/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)
InChIKeyBJTMQWHTQGQNBA-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.53
Rot. Bonds9

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

1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559464) has the molecular formula C15H29F3N4O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559464
Molecular FormulaC15H29F3N4O3S
Molecular Weight402.48 g/mol
Exact Mass402.19
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCCCOCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4O3S/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)
InChIKeyBJTMQWHTQGQNBA-UHFFFAOYSA-N
XLogP1.53
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.53
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'}

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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?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559464) is 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCCCOCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is BJTMQWHTQGQNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O3S/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).
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-(2-butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 402.48 g/mol, XLogP of 1.53, 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 is sourced from PubChem (CID 111559464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).