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

C19H31F3IN5 — CID 111421136

IUPAC1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C19H30F3N5.HI/c1-4-23-18(24-13-15(2)27-11-9-26(3)10-12-27)25-14-16-5-7-17(8-6-16)19(20,21)22;/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyVKFZHFYSFNJQMQ-UHFFFAOYSA-N
MW513.39 g/mol
LogP3.01
Rot. Bonds6

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

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111421136) has the molecular formula C19H31F3IN5 and a molecular weight of 513.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111421136
Molecular FormulaC19H31F3IN5
Molecular Weight513.39 g/mol
Exact Mass513.16
IUPAC Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C19H30F3N5.HI/c1-4-23-18(24-13-15(2)27-11-9-26(3)10-12-27)25-14-16-5-7-17(8-6-16)19(20,21)22;/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyVKFZHFYSFNJQMQ-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.01
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-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857219
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267121
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
1-ethyl-3-[2-(3-methylmorpholin-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111840579
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953786
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420294
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940393
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111853590
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111421136) is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VKFZHFYSFNJQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5.HI/c1-4-23-18(24-13-15(2)27-11-9-26(3)10-12-27)25-14-16-5-7-17(8-6-16)19(20,21)22;/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.39 g/mol, XLogP of 3.01, 6 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-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111421136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).