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

C22H36F3N5 — CID 111711797

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NCCN1CCN(CC)CC1
InChIInChI=1S/C22H36F3N5/c1-4-26-21(28-11-12-30-15-13-29(5-2)14-16-30)27-10-9-18(3)19-7-6-8-20(17-19)22(23,24)25/h6-8,17-18H,4-5,9-16H2,1-3H3,(H2,26,27,28)
InChIKeyCNFIMIBPCRVZFT-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.39
Rot. Bonds9

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111711797) has the molecular formula C22H36F3N5 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111711797
Molecular FormulaC22H36F3N5
Molecular Weight427.56 g/mol
Exact Mass427.29
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NCCN1CCN(CC)CC1
InChIInChI=1S/C22H36F3N5/c1-4-26-21(28-11-12-30-15-13-29(5-2)14-16-30)27-10-9-18(3)19-7-6-8-20(17-19)22(23,24)25/h6-8,17-18H,4-5,9-16H2,1-3H3,(H2,26,27,28)
InChIKeyCNFIMIBPCRVZFT-UHFFFAOYSA-N
XLogP3.39
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.39
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-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111544599
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111978971
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711634
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711583
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111835115
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111356985
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111711797) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NCCN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is CNFIMIBPCRVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3N5/c1-4-26-21(28-11-12-30-15-13-29(5-2)14-16-30)27-10-9-18(3)19-7-6-8-20(17-19)22(23,24)25/h6-8,17-18H,4-5,9-16H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 427.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111711797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).