1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C19H25F3N4O3S — CID 111688440

IUPAC1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H25F3N4O3S/c1-5-23-18(24-7-6-17-26-16(11-30-17)19(20,21)22)25-10-12-8-14(28-3)15(29-4)9-13(12)27-2/h8-9,11H,5-7,10H2,1-4H3,(H2,23,24,25)
InChIKeyNFFBABJEJOAJIX-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.49
Rot. Bonds9

About 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111688440) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111688440
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H25F3N4O3S/c1-5-23-18(24-7-6-17-26-16(11-30-17)19(20,21)22)25-10-12-8-14(28-3)15(29-4)9-13(12)27-2/h8-9,11H,5-7,10H2,1-4H3,(H2,23,24,25)
InChIKeyNFFBABJEJOAJIX-UHFFFAOYSA-N
XLogP3.49
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688207
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689982
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617877
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615011
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836015
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688468
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688467
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689757
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111688440) is 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is NFFBABJEJOAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3S/c1-5-23-18(24-7-6-17-26-16(11-30-17)19(20,21)22)25-10-12-8-14(28-3)15(29-4)9-13(12)27-2/h8-9,11H,5-7,10H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 446.50 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111688440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).