1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine

C20H27FN4OS — CID 111628894

IUPAC1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCCCCSC
InChIInChI=1S/C20H27FN4OS/c1-3-22-20(23-12-4-5-13-27-2)25-15-16-6-11-19(24-14-16)26-18-9-7-17(21)8-10-18/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyWNNDLBSIJLLKHG-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.21
Rot. Bonds10

About 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine

1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628894) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628894
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCCCCSC
InChIInChI=1S/C20H27FN4OS/c1-3-22-20(23-12-4-5-13-27-2)25-15-16-6-11-19(24-14-16)26-18-9-7-17(21)8-10-18/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyWNNDLBSIJLLKHG-UHFFFAOYSA-N
XLogP4.21
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.21
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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627246
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methoxyethyl)guanidine
CID 110939348
N-[2-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927989
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644702
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408763
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(furan-2-ylmethyl)guanidine
CID 110937258
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715647
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664257
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111628894) is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is WNNDLBSIJLLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-3-22-20(23-12-4-5-13-27-2)25-15-16-6-11-19(24-14-16)26-18-9-7-17(21)8-10-18/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 390.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).