2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine

C17H19FN4O — CID 111091866

IUPAC2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C17H19FN4O/c1-12(2)9-21-17(19)22-11-13-6-7-16(20-10-13)23-15-5-3-4-14(18)8-15/h3-8,10H,1,9,11H2,2H3,(H3,19,21,22)
InChIKeyVHQQYUSDMJQNTR-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.99
Rot. Bonds6

About 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111091866) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111091866
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C17H19FN4O/c1-12(2)9-21-17(19)22-11-13-6-7-16(20-10-13)23-15-5-3-4-14(18)8-15/h3-8,10H,1,9,11H2,2H3,(H3,19,21,22)
InChIKeyVHQQYUSDMJQNTR-UHFFFAOYSA-N
XLogP2.99
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110920748
2-[(6-methoxy-3-pyridinyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111038772
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111091876
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
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086466
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111091866) is 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1.
What is the InChIKey of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is VHQQYUSDMJQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-12(2)9-21-17(19)22-11-13-6-7-16(20-10-13)23-15-5-3-4-14(18)8-15/h3-8,10H,1,9,11H2,2H3,(H3,19,21,22).
What are the key properties of 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 314.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111091866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).