1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C21H27F3IN5 — CID 111819239

IUPAC1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1.I
InChIInChI=1S/C21H26F3N5.HI/c1-15-3-6-18(7-4-15)27-20(25)26-14-16-13-17(21(22,23)24)5-8-19(16)29-11-9-28(2)10-12-29;/h3-8,13H,9-12,14H2,1-2H3,(H3,25,26,27);1H
InChIKeyGDUDKQZIQABDTI-UHFFFAOYSA-N
MW533.38 g/mol
LogP4.31
Rot. Bonds4

About 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111819239) has the molecular formula C21H27F3IN5 and a molecular weight of 533.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111819239
Molecular FormulaC21H27F3IN5
Molecular Weight533.38 g/mol
Exact Mass533.13
IUPAC Name1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1.I
InChIInChI=1S/C21H26F3N5.HI/c1-15-3-6-18(7-4-15)27-20(25)26-14-16-13-17(21(22,23)24)5-8-19(16)29-11-9-28(2)10-12-29;/h3-8,13H,9-12,14H2,1-2H3,(H3,25,26,27);1H
InChIKeyGDUDKQZIQABDTI-UHFFFAOYSA-N
XLogP4.31
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111819239) is 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GDUDKQZIQABDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5.HI/c1-15-3-6-18(7-4-15)27-20(25)26-14-16-13-17(21(22,23)24)5-8-19(16)29-11-9-28(2)10-12-29;/h3-8,13H,9-12,14H2,1-2H3,(H3,25,26,27);1H.
What are the key properties of 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111819239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).