3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C20H32F3N5 — CID 111299897

IUPAC3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN1CCN(C(C)CN/C(=N\C)N(C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H32F3N5/c1-5-27-10-12-28(13-11-27)16(2)14-25-19(24-3)26(4)15-17-6-8-18(9-7-17)20(21,22)23/h6-9,16H,5,10-15H2,1-4H3,(H,24,25)
InChIKeyZLBBKTZLBUXORR-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.74
Rot. Bonds6

About 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111299897) has the molecular formula C20H32F3N5 and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111299897
Molecular FormulaC20H32F3N5
Molecular Weight399.51 g/mol
Exact Mass399.26
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN1CCN(C(C)CN/C(=N\C)N(C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H32F3N5/c1-5-27-10-12-28(13-11-27)16(2)14-25-19(24-3)26(4)15-17-6-8-18(9-7-17)20(21,22)23/h6-9,16H,5,10-15H2,1-4H3,(H,24,25)
InChIKeyZLBBKTZLBUXORR-UHFFFAOYSA-N
XLogP2.74
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
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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Related Compounds

3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299873
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
CID 111275099
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294150
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
1-[(4-ethylphenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111283102
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299651
1-butyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111158134
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111299897) is 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN1CCN(C(C)CN/C(=N\C)N(C)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ZLBBKTZLBUXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5/c1-5-27-10-12-28(13-11-27)16(2)14-25-19(24-3)26(4)15-17-6-8-18(9-7-17)20(21,22)23/h6-9,16H,5,10-15H2,1-4H3,(H,24,25).
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111299897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).