3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C18H25FN4O2S — CID 109421362

IUPAC3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H25FN4O2S/c1-4-20-18(23(3)10-15-12-26-13(2)22-15)21-9-16(24)11-25-17-7-5-14(19)6-8-17/h5-8,12,16,24H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyHZPSCLODZBQUCT-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.43
Rot. Bonds8

About 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421362) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421362
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H25FN4O2S/c1-4-20-18(23(3)10-15-12-26-13(2)22-15)21-9-16(24)11-25-17-7-5-14(19)6-8-17/h5-8,12,16,24H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyHZPSCLODZBQUCT-UHFFFAOYSA-N
XLogP2.43
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.43
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

3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424888
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
3-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424271
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424795
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
CID 111297347
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109424355
3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422471
3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421362) is 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is HZPSCLODZBQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-4-20-18(23(3)10-15-12-26-13(2)22-15)21-9-16(24)11-25-17-7-5-14(19)6-8-17/h5-8,12,16,24H,4,9-11H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 380.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).