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

C20H31F3N4 — CID 111783663

IUPAC1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCC1CCN(CC)CC1
InChIInChI=1S/C20H31F3N4/c1-3-24-19(25-11-8-16-9-12-27(4-2)13-10-16)26-15-17-6-5-7-18(14-17)20(21,22)23/h5-7,14,16H,3-4,8-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyKQZFBWSPLSVXET-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.88
Rot. Bonds7

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

1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111783663) has the molecular formula C20H31F3N4 and a molecular weight of 384.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111783663
Molecular FormulaC20H31F3N4
Molecular Weight384.49 g/mol
Exact Mass384.25
IUPAC Name1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCC1CCN(CC)CC1
InChIInChI=1S/C20H31F3N4/c1-3-24-19(25-11-8-16-9-12-27(4-2)13-10-16)26-15-17-6-5-7-18(14-17)20(21,22)23/h5-7,14,16H,3-4,8-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyKQZFBWSPLSVXET-UHFFFAOYSA-N
XLogP3.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111876443
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783136
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111783595
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781787
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268534
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111986014
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111783663) is 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCC1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is KQZFBWSPLSVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4/c1-3-24-19(25-11-8-16-9-12-27(4-2)13-10-16)26-15-17-6-5-7-18(14-17)20(21,22)23/h5-7,14,16H,3-4,8-13,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 384.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111783663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).