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

C13H26F3IN4 — CID 109499585

IUPAC1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-5-6-7-9-20(4)12(17-2)18-8-10-19(3)11-13(14,15)16;/h5H,1,6-11H2,2-4H3,(H,17,18);1H
InChIKeyPSOULBYTGZLEHB-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.57
Rot. Bonds8

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

1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499585) has the molecular formula C13H26F3IN4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499585
Molecular FormulaC13H26F3IN4
Molecular Weight422.28 g/mol
Exact Mass422.12
IUPAC Name1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-5-6-7-9-20(4)12(17-2)18-8-10-19(3)11-13(14,15)16;/h5H,1,6-11H2,2-4H3,(H,17,18);1H
InChIKeyPSOULBYTGZLEHB-UHFFFAOYSA-N
XLogP2.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.57
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 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide (CID 109499585) is 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/C)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is PSOULBYTGZLEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4.HI/c1-5-6-7-9-20(4)12(17-2)18-8-10-19(3)11-13(14,15)16;/h5H,1,6-11H2,2-4H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 422.28 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).