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

C16H29F3N4O2S — CID 109496794

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC
InChIInChI=1S/C16H29F3N4O2S/c1-4-6-7-10-22(3)15(20-5-2)21-13-14-8-11-23(12-9-14)26(24,25)16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyOHBDIPMPXZCODD-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.41
Rot. Bonds8

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

3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 109496794) has the molecular formula C16H29F3N4O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID109496794
Molecular FormulaC16H29F3N4O2S
Molecular Weight398.50 g/mol
Exact Mass398.20
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC
InChIInChI=1S/C16H29F3N4O2S/c1-4-6-7-10-22(3)15(20-5-2)21-13-14-8-11-23(12-9-14)26(24,25)16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyOHBDIPMPXZCODD-UHFFFAOYSA-N
XLogP2.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109483332
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109483333
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109484186
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109484187
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109496793
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109496880
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109498320
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109498733
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109498734
1-Cyclopent-3-en-1-yl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109769602
1-Cyclopent-3-en-1-yl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109769603
1-Cyclopent-3-en-1-yl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109772248

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 109496794) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C=CCCCN(C)/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is OHBDIPMPXZCODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S/c1-4-6-7-10-22(3)15(20-5-2)21-13-14-8-11-23(12-9-14)26(24,25)16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21).
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 398.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 109496794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).