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

C22H31FN4O2 — CID 109475157

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCCn1ccccc1=O
InChIInChI=1S/C22H31FN4O2/c1-3-19(29-20-11-9-10-18(23)16-20)17-26-22(24-4-2)25-13-6-8-15-27-14-7-5-12-21(27)28/h5,7,9-12,14,16,19H,3-4,6,8,13,15,17H2,1-2H3,(H2,24,25,26)
InChIKeyDVHPTNODKIWYNW-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.18
Rot. Bonds11

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

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 109475157) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID109475157
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCCn1ccccc1=O
InChIInChI=1S/C22H31FN4O2/c1-3-19(29-20-11-9-10-18(23)16-20)17-26-22(24-4-2)25-13-6-8-15-27-14-7-5-12-21(27)28/h5,7,9-12,14,16,19H,3-4,6,8,13,15,17H2,1-2H3,(H2,24,25,26)
InChIKeyDVHPTNODKIWYNW-UHFFFAOYSA-N
XLogP3.18
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.18
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-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111677850
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111681813
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 109475157) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCCn1ccccc1=O.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is DVHPTNODKIWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-3-19(29-20-11-9-10-18(23)16-20)17-26-22(24-4-2)25-13-6-8-15-27-14-7-5-12-21(27)28/h5,7,9-12,14,16,19H,3-4,6,8,13,15,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 402.51 g/mol, XLogP of 3.18, 11 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)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 109475157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).