1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C18H28F3N5 — CID 111420753

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN1CCN(CCN/C(=N\C)NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H28F3N5/c1-3-25-10-12-26(13-11-25)9-8-23-17(22-2)24-14-15-4-6-16(7-5-15)18(19,20)21/h4-7H,3,8-14H2,1-2H3,(H2,22,23,24)
InChIKeyYXDDMSVQMXLZNQ-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.01
Rot. Bonds6

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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420753) has the molecular formula C18H28F3N5 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420753
Molecular FormulaC18H28F3N5
Molecular Weight371.45 g/mol
Exact Mass371.23
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN1CCN(CCN/C(=N\C)NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H28F3N5/c1-3-25-10-12-26(13-11-25)9-8-23-17(22-2)24-14-15-4-6-16(7-5-15)18(19,20)21/h4-7H,3,8-14H2,1-2H3,(H2,22,23,24)
InChIKeyYXDDMSVQMXLZNQ-UHFFFAOYSA-N
XLogP2.01
TPSA42.90 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 ≤ 52.01
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'}

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295841
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111892212
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922812
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111501766
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420624
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769441
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-[4-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111420555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420753) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN1CCN(CCN/C(=N\C)NCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is YXDDMSVQMXLZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5/c1-3-25-10-12-26(13-11-25)9-8-23-17(22-2)24-14-15-4-6-16(7-5-15)18(19,20)21/h4-7H,3,8-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 371.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).