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

C17H31F3N4 — CID 109496880

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4/c1-4-5-6-11-23(3)16(21-2)22-10-7-15-8-12-24(13-9-15)14-17(18,19)20/h4,15H,1,5-14H2,2-3H3,(H,21,22)
InChIKeyHNSKEVJJOUDDOB-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.12
Rot. Bonds8

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

1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 109496880) has the molecular formula C17H31F3N4 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID109496880
Molecular FormulaC17H31F3N4
Molecular Weight348.46 g/mol
Exact Mass348.25
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4/c1-4-5-6-11-23(3)16(21-2)22-10-7-15-8-12-24(13-9-15)14-17(18,19)20/h4,15H,1,5-14H2,2-3H3,(H,21,22)
InChIKeyHNSKEVJJOUDDOB-UHFFFAOYSA-N
XLogP3.12
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3S)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816799
(3R)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816800
1-Ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474831
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109483219
1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109483381
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109484187
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109484487
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;hydroiodide
CID 109496879

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 109496880) is 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C=CCCCN(C)/C(=N\C)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is HNSKEVJJOUDDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4/c1-4-5-6-11-23(3)16(21-2)22-10-7-15-8-12-24(13-9-15)14-17(18,19)20/h4,15H,1,5-14H2,2-3H3,(H,21,22).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 348.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 109496880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).