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

C17H31F3N4O2S — CID 109469191

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O2S/c1-3-16(8-5-9-16)13-23-15(21-4-2)22-12-14-6-10-24(11-7-14)27(25,26)17(18,19)20/h14H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyJETRRHNXELASRA-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.68
Rot. Bonds7

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

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 109469191) has the molecular formula C17H31F3N4O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID109469191
Molecular FormulaC17H31F3N4O2S
Molecular Weight412.52 g/mol
Exact Mass412.21
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O2S/c1-3-16(8-5-9-16)13-23-15(21-4-2)22-12-14-6-10-24(11-7-14)27(25,26)17(18,19)20/h14H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyJETRRHNXELASRA-UHFFFAOYSA-N
XLogP2.68
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109393906
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109393908
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393932
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393934
N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109452384
N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
CID 109452385
N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453575
N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
CID 109453576
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109469190
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109470473
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109470474

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 109469191) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1(CC)CCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is JETRRHNXELASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2S/c1-3-16(8-5-9-16)13-23-15(21-4-2)22-12-14-6-10-24(11-7-14)27(25,26)17(18,19)20/h14H,3-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 412.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 109469191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).