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

C14H27F3N4 — CID 109497370

IUPAC3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCN(C)CC(F)(F)F)NCC
InChIInChI=1S/C14H27F3N4/c1-5-7-8-10-21(4)13(18-6-2)19-9-11-20(3)12-14(15,16)17/h5H,1,6-12H2,2-4H3,(H,18,19)
InChIKeyFTJJCVPWQPXAPH-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.34
Rot. Bonds9

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

3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine (PubChem CID 109497370) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
PubChem CID109497370
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCN(C)CC(F)(F)F)NCC
InChIInChI=1S/C14H27F3N4/c1-5-7-8-10-21(4)13(18-6-2)19-9-11-20(3)12-14(15,16)17/h5H,1,6-12H2,2-4H3,(H,18,19)
InChIKeyFTJJCVPWQPXAPH-UHFFFAOYSA-N
XLogP2.34
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.34
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

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-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine (CID 109497370) is 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CCN(C)CC(F)(F)F)NCC.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
The InChIKey is FTJJCVPWQPXAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-5-7-8-10-21(4)13(18-6-2)19-9-11-20(3)12-14(15,16)17/h5H,1,6-12H2,2-4H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine has a molecular weight of 308.39 g/mol, XLogP of 2.34, 9 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-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).