3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C17H26F3IN4O — CID 109499261

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1cccnc1OCC(F)(F)F)NCC.I
InChIInChI=1S/C17H25F3N4O.HI/c1-4-6-7-11-24(3)16(21-5-2)23-12-14-9-8-10-22-15(14)25-13-17(18,19)20;/h4,8-10H,1,5-7,11-13H2,2-3H3,(H,21,23);1H
InChIKeyKQDLZGIBECZPHC-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.00
Rot. Bonds9

About 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 109499261) has the molecular formula C17H26F3IN4O and a molecular weight of 486.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID109499261
Molecular FormulaC17H26F3IN4O
Molecular Weight486.32 g/mol
Exact Mass486.11
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1cccnc1OCC(F)(F)F)NCC.I
InChIInChI=1S/C17H25F3N4O.HI/c1-4-6-7-11-24(3)16(21-5-2)23-12-14-9-8-10-22-15(14)25-13-17(18,19)20;/h4,8-10H,1,5-7,11-13H2,2-3H3,(H,21,23);1H
InChIKeyKQDLZGIBECZPHC-UHFFFAOYSA-N
XLogP4.00
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.00
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498355
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111247482
3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 109499181
3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499082
3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274220
1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050367
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109496621
3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 109496924
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498267
3-ethyl-1-methyl-1-pent-4-enyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109498647
3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498913

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 109499261) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1cccnc1OCC(F)(F)F)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is KQDLZGIBECZPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O.HI/c1-4-6-7-11-24(3)16(21-5-2)23-12-14-9-8-10-22-15(14)25-13-17(18,19)20;/h4,8-10H,1,5-7,11-13H2,2-3H3,(H,21,23);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 4.00, 9 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-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109499261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).