1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

C23H27FN4O3 — CID 111664257

IUPAC1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C23H27FN4O3/c1-4-25-22(28-15-23(3,29)20-11-5-16(2)30-20)27-14-17-6-12-21(26-13-17)31-19-9-7-18(24)8-10-19/h5-13,29H,4,14-15H2,1-3H3,(H2,25,27,28)
InChIKeyIKNAYJHSZKSYBC-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.88
Rot. Bonds8

About 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (PubChem CID 111664257) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
PubChem CID111664257
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C23H27FN4O3/c1-4-25-22(28-15-23(3,29)20-11-5-16(2)30-20)27-14-17-6-12-21(26-13-17)31-19-9-7-18(24)8-10-19/h5-13,29H,4,14-15H2,1-3H3,(H2,25,27,28)
InChIKeyIKNAYJHSZKSYBC-UHFFFAOYSA-N
XLogP3.88
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine with MolForge

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Related Compounds

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-methoxyethyl)guanidine
CID 110939348
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111663825
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628894
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664290
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664322
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111663275
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111664161

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (CID 111664257) is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCC(C)(O)c1ccc(C)o1.
What is the InChIKey of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The InChIKey is IKNAYJHSZKSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-4-25-22(28-15-23(3,29)20-11-5-16(2)30-20)27-14-17-6-12-21(26-13-17)31-19-9-7-18(24)8-10-19/h5-13,29H,4,14-15H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine has a molecular weight of 426.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is sourced from PubChem (CID 111664257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).