1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C21H29FN4O2 — CID 111677850

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCCCn1ccccc1=O
InChIInChI=1S/C21H29FN4O2/c1-3-23-21(24-13-5-7-15-26-14-6-4-8-20(26)27)25-16-17(2)28-19-11-9-18(22)10-12-19/h4,6,8-12,14,17H,3,5,7,13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyIRZCSNCBGCBSFX-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.79
Rot. Bonds10

About 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111677850) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111677850
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCCCn1ccccc1=O
InChIInChI=1S/C21H29FN4O2/c1-3-23-21(24-13-5-7-15-26-14-6-4-8-20(26)27)25-16-17(2)28-19-11-9-18(22)10-12-19/h4,6,8-12,14,17H,3,5,7,13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyIRZCSNCBGCBSFX-UHFFFAOYSA-N
XLogP2.79
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.79
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-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111682347
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111678590
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111678589
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109475157
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111312414
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111678155
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111681813
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109408035
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111497311

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111677850) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCCCn1ccccc1=O.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is IRZCSNCBGCBSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-3-23-21(24-13-5-7-15-26-14-6-4-8-20(26)27)25-16-17(2)28-19-11-9-18(22)10-12-19/h4,6,8-12,14,17H,3,5,7,13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 388.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111677850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).