1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine

C20H25F3N4OS — CID 111939379

IUPAC1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C20H25F3N4OS/c1-2-24-19(25-12-15-5-10-29-14-15)26-13-16-3-4-17(11-18(16)20(21,22)23)27-6-8-28-9-7-27/h3-5,10-11,14H,2,6-9,12-13H2,1H3,(H2,24,25,26)
InChIKeyBJRVATYGYADYNA-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.86
Rot. Bonds6

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

1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939379) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111939379
Molecular FormulaC20H25F3N4OS
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C20H25F3N4OS/c1-2-24-19(25-12-15-5-10-29-14-15)26-13-16-3-4-17(11-18(16)20(21,22)23)27-6-8-28-9-7-27/h3-5,10-11,14H,2,6-9,12-13H2,1H3,(H2,24,25,26)
InChIKeyBJRVATYGYADYNA-UHFFFAOYSA-N
XLogP3.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.86
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-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365277
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889881
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244274
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111359004
2-methyl-1-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
1-ethyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941105

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111939379) is 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is BJRVATYGYADYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c1-2-24-19(25-12-15-5-10-29-14-15)26-13-16-3-4-17(11-18(16)20(21,22)23)27-6-8-28-9-7-27/h3-5,10-11,14H,2,6-9,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 426.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).