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

C20H33F3IN5 — CID 111295220

IUPAC1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C20H32F3N5.HI/c1-4-24-19(26-15-16(2)28-13-11-27(3)12-14-28)25-10-9-17-5-7-18(8-6-17)20(21,22)23;/h5-8,16H,4,9-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyJVFUCZMBJNFSGS-UHFFFAOYSA-N
MW527.42 g/mol
LogP3.06
Rot. Bonds7

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

1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295220) has the molecular formula C20H33F3IN5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295220
Molecular FormulaC20H33F3IN5
Molecular Weight527.42 g/mol
Exact Mass527.17
IUPAC Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C20H32F3N5.HI/c1-4-24-19(26-15-16(2)28-13-11-27(3)12-14-28)25-10-9-17-5-7-18(8-6-17)20(21,22)23;/h5-8,16H,4,9-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyJVFUCZMBJNFSGS-UHFFFAOYSA-N
XLogP3.06
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 53.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111649166
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688484
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837690
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795378

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295220) is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)NCCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is JVFUCZMBJNFSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5.HI/c1-4-24-19(26-15-16(2)28-13-11-27(3)12-14-28)25-10-9-17-5-7-18(8-6-17)20(21,22)23;/h5-8,16H,4,9-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 527.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).