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

C16H30F3IN4O2S — CID 109470473

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC1.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-3-15(7-4-8-15)12-22-14(20-2)21-11-13-5-9-23(10-6-13)26(24,25)16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyUPJXKQFNRCAZQY-UHFFFAOYSA-N
MW526.41 g/mol
LogP2.91
Rot. Bonds6

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109470473) has the molecular formula C16H30F3IN4O2S and a molecular weight of 526.41 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109470473
Molecular FormulaC16H30F3IN4O2S
Molecular Weight526.41 g/mol
Exact Mass526.11
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC1.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-3-15(7-4-8-15)12-22-14(20-2)21-11-13-5-9-23(10-6-13)26(24,25)16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyUPJXKQFNRCAZQY-UHFFFAOYSA-N
XLogP2.91
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 52.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393907
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393933
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-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
CID 109470474
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109470473) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UPJXKQFNRCAZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S.HI/c1-3-15(7-4-8-15)12-22-14(20-2)21-11-13-5-9-23(10-6-13)26(24,25)16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 526.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).