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

C22H36F3N5 — CID 111295771

IUPAC1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H36F3N5/c1-3-26-21(27-12-5-6-14-30-17-15-29(4-2)16-18-30)28-13-11-19-7-9-20(10-8-19)22(23,24)25/h7-10H,3-6,11-18H2,1-2H3,(H2,26,27,28)
InChIKeyCZQYPKIZWFEBOP-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.22
Rot. Bonds10

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

1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295771) has the molecular formula C22H36F3N5 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295771
Molecular FormulaC22H36F3N5
Molecular Weight427.56 g/mol
Exact Mass427.29
IUPAC Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H36F3N5/c1-3-26-21(27-12-5-6-14-30-17-15-29(4-2)16-18-30)28-13-11-19-7-9-20(10-8-19)22(23,24)25/h7-10H,3-6,11-18H2,1-2H3,(H2,26,27,28)
InChIKeyCZQYPKIZWFEBOP-UHFFFAOYSA-N
XLogP3.22
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295841
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863859
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774676
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295313
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295764
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295771) is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCCCN1CCN(CC)CC1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is CZQYPKIZWFEBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3N5/c1-3-26-21(27-12-5-6-14-30-17-15-29(4-2)16-18-30)28-13-11-19-7-9-20(10-8-19)22(23,24)25/h7-10H,3-6,11-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 427.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).