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

C14H27F3IN3O — CID 109496992

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCCOCC(F)(F)F)NCC.I
InChIInChI=1S/C14H26F3N3O.HI/c1-4-6-7-10-20(3)13(18-5-2)19-9-8-11-21-12-14(15,16)17;/h4H,1,5-12H2,2-3H3,(H,18,19);1H
InChIKeyIYZCYPBDPJISOG-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.44
Rot. Bonds10

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

3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 109496992) has the molecular formula C14H27F3IN3O and a molecular weight of 437.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID109496992
Molecular FormulaC14H27F3IN3O
Molecular Weight437.29 g/mol
Exact Mass437.12
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCCOCC(F)(F)F)NCC.I
InChIInChI=1S/C14H26F3N3O.HI/c1-4-6-7-10-20(3)13(18-5-2)19-9-8-11-21-12-14(15,16)17;/h4H,1,5-12H2,2-3H3,(H,18,19);1H
InChIKeyIYZCYPBDPJISOG-UHFFFAOYSA-N
XLogP3.44
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.44
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-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109482909
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109495874
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109495875
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109496993
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109497267
1-Cyclopent-3-en-1-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109768336
1-Cyclopent-3-en-1-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109769840
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110980292
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
1-Prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 136700093

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 109496992) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\CCCOCC(F)(F)F)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is IYZCYPBDPJISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O.HI/c1-4-6-7-10-20(3)13(18-5-2)19-9-8-11-21-12-14(15,16)17;/h4H,1,5-12H2,2-3H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 437.29 g/mol, XLogP of 3.44, 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-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109496992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).