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

C12H23F3N4O3S — CID 111559370

IUPAC1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCOC)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O3S/c1-16-11(17-5-8-22-2)18-9-10-3-6-19(7-4-10)23(20,21)12(13,14)15/h10H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyAMCRXMSUIPRMRI-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.36
Rot. Bonds6

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

1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559370) has the molecular formula C12H23F3N4O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559370
Molecular FormulaC12H23F3N4O3S
Molecular Weight360.40 g/mol
Exact Mass360.14
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCOC)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O3S/c1-16-11(17-5-8-22-2)18-9-10-3-6-19(7-4-10)23(20,21)12(13,14)15/h10H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyAMCRXMSUIPRMRI-UHFFFAOYSA-N
XLogP0.36
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.36
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

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
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-[[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-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559370) is 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(\NCCOC)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is AMCRXMSUIPRMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O3S/c1-16-11(17-5-8-22-2)18-9-10-3-6-19(7-4-10)23(20,21)12(13,14)15/h10H,3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 360.40 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).