1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C19H30F3N5 — CID 111295841

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN1CCN(CCN/C(=N\C)NCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H30F3N5/c1-3-26-12-14-27(15-13-26)11-10-25-18(23-2)24-9-8-16-4-6-17(7-5-16)19(20,21)22/h4-7H,3,8-15H2,1-2H3,(H2,23,24,25)
InChIKeyKQVKWWCSZFISPU-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.05
Rot. Bonds7

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295841) has the molecular formula C19H30F3N5 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295841
Molecular FormulaC19H30F3N5
Molecular Weight385.48 g/mol
Exact Mass385.25
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN1CCN(CCN/C(=N\C)NCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H30F3N5/c1-3-26-12-14-27(15-13-26)11-10-25-18(23-2)24-9-8-16-4-6-17(7-5-16)19(20,21)22/h4-7H,3,8-15H2,1-2H3,(H2,23,24,25)
InChIKeyKQVKWWCSZFISPU-UHFFFAOYSA-N
XLogP2.05
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111892212
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295854
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922812
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295887
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295841) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN1CCN(CCN/C(=N\C)NCCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is KQVKWWCSZFISPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5/c1-3-26-12-14-27(15-13-26)11-10-25-18(23-2)24-9-8-16-4-6-17(7-5-16)19(20,21)22/h4-7H,3,8-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 385.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).