2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine

C17H21FN4O2 — CID 111091876

IUPAC2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C17H21FN4O2/c1-12(11-23-2)22-17(19)21-10-13-6-7-16(20-9-13)24-15-5-3-4-14(18)8-15/h3-9,12H,10-11H2,1-2H3,(H3,19,21,22)
InChIKeyLIZMARYWBBALEH-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.45
Rot. Bonds7

About 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine

2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111091876) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111091876
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C17H21FN4O2/c1-12(11-23-2)22-17(19)21-10-13-6-7-16(20-9-13)24-15-5-3-4-14(18)8-15/h3-9,12H,10-11H2,1-2H3,(H3,19,21,22)
InChIKeyLIZMARYWBBALEH-UHFFFAOYSA-N
XLogP2.45
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110920748
1-(1-methoxypropan-2-yl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111038786
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111051478
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111091866
1-(1-methoxypropan-2-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804468
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
1-cyclohexyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091804
1-cyclohexyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111091803
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111091876) is 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1.
What is the InChIKey of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is LIZMARYWBBALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-12(11-23-2)22-17(19)21-10-13-6-7-16(20-9-13)24-15-5-3-4-14(18)8-15/h3-9,12H,10-11H2,1-2H3,(H3,19,21,22).
What are the key properties of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 332.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111091876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).