1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C20H33F3N4 — CID 111295313

IUPAC1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H33F3N4/c1-5-24-19(25-13-6-7-15-27(4)16(2)3)26-14-12-17-8-10-18(11-9-17)20(21,22)23/h8-11,16H,5-7,12-15H2,1-4H3,(H2,24,25,26)
InChIKeyVZDVGBOBOZYKFT-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.92
Rot. Bonds10

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

1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295313) has the molecular formula C20H33F3N4 and a molecular weight of 386.51 g/mol. Its IUPAC name is 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295313
Molecular FormulaC20H33F3N4
Molecular Weight386.51 g/mol
Exact Mass386.27
IUPAC Name1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H33F3N4/c1-5-24-19(25-13-6-7-15-27(4)16(2)3)26-14-12-17-8-10-18(11-9-17)20(21,22)23/h8-11,16H,5-7,12-15H2,1-4H3,(H2,24,25,26)
InChIKeyVZDVGBOBOZYKFT-UHFFFAOYSA-N
XLogP3.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111228989
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295621
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111355622
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295594
1-ethyl-3-(2-methoxyethyl)-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110942648
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295313) is 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCCCN(C)C(C)C)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is VZDVGBOBOZYKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N4/c1-5-24-19(25-13-6-7-15-27(4)16(2)3)26-14-12-17-8-10-18(11-9-17)20(21,22)23/h8-11,16H,5-7,12-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 386.51 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).