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

C15H27F3N4O2S — CID 109498734

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H27F3N4O2S/c1-4-5-6-9-21(3)14(19-2)20-12-13-7-10-22(11-8-13)25(23,24)15(16,17)18/h4,13H,1,5-12H2,2-3H3,(H,19,20)
InChIKeyHRRZFHCHTFWHIW-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.02
Rot. Bonds7

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

1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 109498734) has the molecular formula C15H27F3N4O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID109498734
Molecular FormulaC15H27F3N4O2S
Molecular Weight384.47 g/mol
Exact Mass384.18
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H27F3N4O2S/c1-4-5-6-9-21(3)14(19-2)20-12-13-7-10-22(11-8-13)25(23,24)15(16,17)18/h4,13H,1,5-12H2,2-3H3,(H,19,20)
InChIKeyHRRZFHCHTFWHIW-UHFFFAOYSA-N
XLogP2.02
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.02
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'}

Analyze 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109496794
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109496880
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109498733
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
1-Cyclopent-3-en-1-yl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109772249

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 109498734) is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C=CCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is HRRZFHCHTFWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2S/c1-4-5-6-9-21(3)14(19-2)20-12-13-7-10-22(11-8-13)25(23,24)15(16,17)18/h4,13H,1,5-12H2,2-3H3,(H,19,20).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 384.47 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 109498734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).