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

C16H29F3N4O2S — CID 109470474

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC1
InChIInChI=1S/C16H29F3N4O2S/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)
InChIKeyCUTYJKMVEHEJGI-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.29
Rot. Bonds6

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 109470474) has the molecular formula C16H29F3N4O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID109470474
Molecular FormulaC16H29F3N4O2S
Molecular Weight398.50 g/mol
Exact Mass398.20
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC1
InChIInChI=1S/C16H29F3N4O2S/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)
InChIKeyCUTYJKMVEHEJGI-UHFFFAOYSA-N
XLogP2.29
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.29
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-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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 109470474) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCC1(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is CUTYJKMVEHEJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S/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).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 398.50 g/mol, XLogP of 2.29, 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 is sourced from PubChem (CID 109470474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).