2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C20H29F3N6 — CID 111795378

IUPAC2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N6/c1-5-24-19(26-13-18(28(2)3)16-12-27-29(4)14-16)25-11-10-15-6-8-17(9-7-15)20(21,22)23/h6-9,12,14,18H,5,10-11,13H2,1-4H3,(H2,24,25,26)
InChIKeyMMCPHGZFEOGWIR-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.84
Rot. Bonds8

About 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111795378) has the molecular formula C20H29F3N6 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111795378
Molecular FormulaC20H29F3N6
Molecular Weight410.49 g/mol
Exact Mass410.24
IUPAC Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N6/c1-5-24-19(26-13-18(28(2)3)16-12-27-29(4)14-16)25-11-10-15-6-8-17(9-7-15)20(21,22)23/h6-9,12,14,18H,5,10-11,13H2,1-4H3,(H2,24,25,26)
InChIKeyMMCPHGZFEOGWIR-UHFFFAOYSA-N
XLogP2.84
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797601
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111793697
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791279
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109493183
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295991
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837690

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111795378) is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is MMCPHGZFEOGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6/c1-5-24-19(26-13-18(28(2)3)16-12-27-29(4)14-16)25-11-10-15-6-8-17(9-7-15)20(21,22)23/h6-9,12,14,18H,5,10-11,13H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 410.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111795378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).