2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C17H27F3N4OS — CID 111689742

IUPAC2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCOC1CCCC1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H27F3N4OS/c1-2-21-16(22-9-5-11-25-13-6-3-4-7-13)23-10-8-15-24-14(12-26-15)17(18,19)20/h12-13H,2-11H2,1H3,(H2,21,22,23)
InChIKeyXRVXUWAOYHVGRJ-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.61
Rot. Bonds9

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

2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689742) has the molecular formula C17H27F3N4OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689742
Molecular FormulaC17H27F3N4OS
Molecular Weight392.49 g/mol
Exact Mass392.19
IUPAC Name2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCOC1CCCC1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H27F3N4OS/c1-2-21-16(22-9-5-11-25-13-6-3-4-7-13)23-10-8-15-24-14(12-26-15)17(18,19)20/h12-13H,2-11H2,1H3,(H2,21,22,23)
InChIKeyXRVXUWAOYHVGRJ-UHFFFAOYSA-N
XLogP3.61
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617331
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688468
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688467
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111397416
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689072
1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687783
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932726
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688503
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 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689742) is 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCCOC1CCCC1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is XRVXUWAOYHVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4OS/c1-2-21-16(22-9-5-11-25-13-6-3-4-7-13)23-10-8-15-24-14(12-26-15)17(18,19)20/h12-13H,2-11H2,1H3,(H2,21,22,23).
What are the key properties of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 392.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).