1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine

C19H30F3N5 — CID 111819238

IUPAC1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H30F3N5/c1-14(2)6-7-24-18(23)25-13-15-12-16(19(20,21)22)4-5-17(15)27-10-8-26(3)9-11-27/h4-5,12,14H,6-11,13H2,1-3H3,(H3,23,24,25)
InChIKeyZQIBUVOICOUNIE-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.91
Rot. Bonds6

About 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine

1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111819238) has the molecular formula C19H30F3N5 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111819238
Molecular FormulaC19H30F3N5
Molecular Weight385.48 g/mol
Exact Mass385.25
IUPAC Name1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H30F3N5/c1-14(2)6-7-24-18(23)25-13-15-12-16(19(20,21)22)4-5-17(15)27-10-8-26(3)9-11-27/h4-5,12,14H,6-11,13H2,1-3H3,(H3,23,24,25)
InChIKeyZQIBUVOICOUNIE-UHFFFAOYSA-N
XLogP2.91
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 111819238) is 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine is CC(C)CCN/C(N)=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ZQIBUVOICOUNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5/c1-14(2)6-7-24-18(23)25-13-15-12-16(19(20,21)22)4-5-17(15)27-10-8-26(3)9-11-27/h4-5,12,14H,6-11,13H2,1-3H3,(H3,23,24,25).
What are the key properties of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine?
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 385.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111819238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).