N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide

C17H32F3IN4O2S — CID 109452384

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C17H31F3N4O2S.HI/c1-6-21-14(24-12-15(2,3)16(24,4)5)22-11-13-7-9-23(10-8-13)27(25,26)17(18,19)20;/h13H,6-12H2,1-5H3,(H,21,22);1H
InChIKeyNJWJHEHNXJTQSX-UHFFFAOYSA-N
MW540.43 g/mol
LogP3.25
Rot. Bonds4

About N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide

N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109452384) has the molecular formula C17H32F3IN4O2S and a molecular weight of 540.43 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109452384
Molecular FormulaC17H32F3IN4O2S
Molecular Weight540.43 g/mol
Exact Mass540.12
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C17H31F3N4O2S.HI/c1-6-21-14(24-12-15(2,3)16(24,4)5)22-11-13-7-9-23(10-8-13)27(25,26)17(18,19)20;/h13H,6-12H2,1-5H3,(H,21,22);1H
InChIKeyNJWJHEHNXJTQSX-UHFFFAOYSA-N
XLogP3.25
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N',2,2,3,3-pentamethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide;hydroiodide
CID 109452148
N',2,2,3,3-pentamethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide
CID 109452149
N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
CID 109452385
N-ethyl-2,2,3,3-tetramethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide;hydroiodide
CID 109453433
N-ethyl-2,2,3,3-tetramethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide
CID 109453434
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-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109469191
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
1-(5,5-Dimethylhexan-2-yl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109501266

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide (CID 109452384) is N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is NJWJHEHNXJTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2S.HI/c1-6-21-14(24-12-15(2,3)16(24,4)5)22-11-13-7-9-23(10-8-13)27(25,26)17(18,19)20;/h13H,6-12H2,1-5H3,(H,21,22);1H.
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 540.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109452384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).