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

C20H27F3N4O2S — CID 111689982

IUPAC1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NCCc2nc(C(F)(F)F)cs2)cc1OC
InChIInChI=1S/C20H27F3N4O2S/c1-4-10-29-15-7-6-14(11-16(15)28-3)12-26-19(24-5-2)25-9-8-18-27-17(13-30-18)20(21,22)23/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H2,24,25,26)
InChIKeyPWYOMNCQUSCTAN-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.26
Rot. Bonds10

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

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689982) has the molecular formula C20H27F3N4O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689982
Molecular FormulaC20H27F3N4O2S
Molecular Weight444.52 g/mol
Exact Mass444.18
IUPAC Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NCCc2nc(C(F)(F)F)cs2)cc1OC
InChIInChI=1S/C20H27F3N4O2S/c1-4-10-29-15-7-6-14(11-16(15)28-3)12-26-19(24-5-2)25-9-8-18-27-17(13-30-18)20(21,22)23/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H2,24,25,26)
InChIKeyPWYOMNCQUSCTAN-UHFFFAOYSA-N
XLogP4.26
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836015
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111688440
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689370
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111977765
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689174
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615011
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617877
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689158
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687857

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689982) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCCOc1ccc(C/N=C(\NCC)NCCc2nc(C(F)(F)F)cs2)cc1OC.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is PWYOMNCQUSCTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O2S/c1-4-10-29-15-7-6-14(11-16(15)28-3)12-26-19(24-5-2)25-9-8-18-27-17(13-30-18)20(21,22)23/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 444.52 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).