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

C13H26F3IN4O3S — CID 111559703

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCOC.I
InChIInChI=1S/C13H25F3N4O3S.HI/c1-3-17-12(18-6-9-23-2)19-10-11-4-7-20(8-5-11)24(21,22)13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyZPVIEGJXBFLQHP-UHFFFAOYSA-N
MW502.34 g/mol
LogP1.37
Rot. Bonds7

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

1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559703) has the molecular formula C13H26F3IN4O3S and a molecular weight of 502.34 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559703
Molecular FormulaC13H26F3IN4O3S
Molecular Weight502.34 g/mol
Exact Mass502.07
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCOC.I
InChIInChI=1S/C13H25F3N4O3S.HI/c1-3-17-12(18-6-9-23-2)19-10-11-4-7-20(8-5-11)24(21,22)13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyZPVIEGJXBFLQHP-UHFFFAOYSA-N
XLogP1.37
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 51.37
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

2-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109382649
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-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471526
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471527
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472156
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472157
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472158
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472159
1-Ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475092
1-Ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109475093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559703) is 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZPVIEGJXBFLQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O3S.HI/c1-3-17-12(18-6-9-23-2)19-10-11-4-7-20(8-5-11)24(21,22)13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 502.34 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).