3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide

C15H30F3IN4 — CID 109496040

IUPAC3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCCN(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C15H29F3N4.HI/c1-5-7-8-12-22(4)14(19-6-2)20-10-9-11-21(3)13-15(16,17)18;/h5H,1,6-13H2,2-4H3,(H,19,20);1H
InChIKeyYXHWJGPJUJLVRE-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.35
Rot. Bonds10

About 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide

3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496040) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496040
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCCN(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C15H29F3N4.HI/c1-5-7-8-12-22(4)14(19-6-2)20-10-9-11-21(3)13-15(16,17)18;/h5H,1,6-13H2,2-4H3,(H,19,20);1H
InChIKeyYXHWJGPJUJLVRE-UHFFFAOYSA-N
XLogP3.35
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.35
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109484300
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109484564
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109495910
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109495911

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide (CID 109496040) is 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\CCCN(C)CC(F)(F)F)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is YXHWJGPJUJLVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-5-7-8-12-22(4)14(19-6-2)20-10-9-11-21(3)13-15(16,17)18;/h5H,1,6-13H2,2-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).