1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine

C18H28F3N5 — CID 111819260

IUPAC1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H28F3N5/c1-3-4-7-23-17(22)24-13-14-12-15(18(19,20)21)5-6-16(14)26-10-8-25(2)9-11-26/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,22,23,24)
InChIKeyXSCKONOXODTHGI-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.66
Rot. Bonds6

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

1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111819260) has the molecular formula C18H28F3N5 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111819260
Molecular FormulaC18H28F3N5
Molecular Weight371.45 g/mol
Exact Mass371.23
IUPAC Name1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H28F3N5/c1-3-4-7-23-17(22)24-13-14-12-15(18(19,20)21)5-6-16(14)26-10-8-25(2)9-11-26/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,22,23,24)
InChIKeyXSCKONOXODTHGI-UHFFFAOYSA-N
XLogP2.66
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 111819260) is 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine is CCCCN/C(N)=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is XSCKONOXODTHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5/c1-3-4-7-23-17(22)24-13-14-12-15(18(19,20)21)5-6-16(14)26-10-8-25(2)9-11-26/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 371.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111819260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).