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

C18H25FN4OS — CID 111681964

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCc1csc(C)n1
InChIInChI=1S/C18H25FN4OS/c1-4-20-18(21-9-8-16-12-25-14(3)23-16)22-11-13(2)24-17-7-5-6-15(19)10-17/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyNUBUZZJHQDLIIZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.16
Rot. Bonds8

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

1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111681964) has the molecular formula C18H25FN4OS and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111681964
Molecular FormulaC18H25FN4OS
Molecular Weight364.49 g/mol
Exact Mass364.17
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCc1csc(C)n1
InChIInChI=1S/C18H25FN4OS/c1-4-20-18(21-9-8-16-12-25-14(3)23-16)22-11-13(2)24-17-7-5-6-15(19)10-17/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyNUBUZZJHQDLIIZ-UHFFFAOYSA-N
XLogP3.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.16
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

1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933279
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111875782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111681964) is 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCc1csc(C)n1.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is NUBUZZJHQDLIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4OS/c1-4-20-18(21-9-8-16-12-25-14(3)23-16)22-11-13(2)24-17-7-5-6-15(19)10-17/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 364.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111681964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).