2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H27F3IN5O — CID 111056062

IUPAC2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCN1CCN(C(C)C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1.I
InChIInChI=1S/C17H26F3N5O.HI/c1-3-24-8-10-25(11-9-24)13(2)12-22-16(21)23-14-4-6-15(7-5-14)26-17(18,19)20;/h4-7,13H,3,8-12H2,1-2H3,(H3,21,22,23);1H
InChIKeyONYHZIJSGZIHHC-UHFFFAOYSA-N
MW501.34 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111056062) has the molecular formula C17H27F3IN5O and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111056062
Molecular FormulaC17H27F3IN5O
Molecular Weight501.34 g/mol
Exact Mass501.12
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCN1CCN(C(C)C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1.I
InChIInChI=1S/C17H26F3N5O.HI/c1-3-24-8-10-25(11-9-24)13(2)12-22-16(21)23-14-4-6-15(7-5-14)26-17(18,19)20;/h4-7,13H,3,8-12H2,1-2H3,(H3,21,22,23);1H
InChIKeyONYHZIJSGZIHHC-UHFFFAOYSA-N
XLogP2.96
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086037
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927127
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
(2R)-2-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92763017
1-(2,6-diethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111056052
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111028998
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032784
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111056062) is 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CCN1CCN(C(C)C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1.I.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is ONYHZIJSGZIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O.HI/c1-3-24-8-10-25(11-9-24)13(2)12-22-16(21)23-14-4-6-15(7-5-14)26-17(18,19)20;/h4-7,13H,3,8-12H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 501.34 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111056062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).