1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C18H26FN5O2 — CID 111656308

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCOc1cccc(F)c1
InChIInChI=1S/C18H26FN5O2/c1-4-20-17(21-8-9-26-16-7-5-6-15(19)10-16)22-13-18(2,25)14-11-23-24(3)12-14/h5-7,10-12,25H,4,8-9,13H2,1-3H3,(H2,20,21,22)
InChIKeyFZGQZLBNDUAYQG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.40
Rot. Bonds8

About 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111656308) has the molecular formula C18H26FN5O2 and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111656308
Molecular FormulaC18H26FN5O2
Molecular Weight363.44 g/mol
Exact Mass363.21
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCOc1cccc(F)c1
InChIInChI=1S/C18H26FN5O2/c1-4-20-17(21-8-9-26-16-7-5-6-15(19)10-16)22-13-18(2,25)14-11-23-24(3)12-14/h5-7,10-12,25H,4,8-9,13H2,1-3H3,(H2,20,21,22)
InChIKeyFZGQZLBNDUAYQG-UHFFFAOYSA-N
XLogP1.40
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111655993
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656344
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656054
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656516
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656998
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656330
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655675
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111656308) is 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCOc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is FZGQZLBNDUAYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2/c1-4-20-17(21-8-9-26-16-7-5-6-15(19)10-16)22-13-18(2,25)14-11-23-24(3)12-14/h5-7,10-12,25H,4,8-9,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 363.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111656308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).