1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C21H35F3IN5 — CID 111295468

IUPAC1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C21H34F3N5.HI/c1-3-25-20(26-11-4-5-13-29-16-14-28(2)15-17-29)27-12-10-18-6-8-19(9-7-18)21(22,23)24;/h6-9H,3-5,10-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyXBOXGDOPHQQMLR-UHFFFAOYSA-N
MW541.44 g/mol
LogP3.45
Rot. Bonds9

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

1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295468) has the molecular formula C21H35F3IN5 and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295468
Molecular FormulaC21H35F3IN5
Molecular Weight541.44 g/mol
Exact Mass541.19
IUPAC Name1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C21H34F3N5.HI/c1-3-25-20(26-11-4-5-13-29-16-14-28(2)15-17-29)27-12-10-18-6-8-19(9-7-18)21(22,23)24;/h6-9H,3-5,10-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyXBOXGDOPHQQMLR-UHFFFAOYSA-N
XLogP3.45
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
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-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111588475
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-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
1-[2-(4-tert-butylphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111892262
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295313
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295468) is 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(C)CC1)NCCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is XBOXGDOPHQQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5.HI/c1-3-25-20(26-11-4-5-13-29-16-14-28(2)15-17-29)27-12-10-18-6-8-19(9-7-18)21(22,23)24;/h6-9H,3-5,10-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 541.44 g/mol, XLogP of 3.45, 9 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-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).