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

C17H21FN4O — CID 110920748

IUPAC1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C17H21FN4O/c1-3-12(2)22-17(19)21-11-13-7-8-16(20-10-13)23-15-6-4-5-14(18)9-15/h4-10,12H,3,11H2,1-2H3,(H3,19,21,22)
InChIKeyVDPYUIIKNZGJDB-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.22
Rot. Bonds6

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

1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 110920748) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID110920748
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C17H21FN4O/c1-3-12(2)22-17(19)21-11-13-7-8-16(20-10-13)23-15-6-4-5-14(18)9-15/h4-10,12H,3,11H2,1-2H3,(H3,19,21,22)
InChIKeyVDPYUIIKNZGJDB-UHFFFAOYSA-N
XLogP3.22
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.22
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'}

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Related Compounds

2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111091876
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111091866
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111091805
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021393
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
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (CID 110920748) is 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is CCC(C)N/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1.
What is the InChIKey of 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is VDPYUIIKNZGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-3-12(2)22-17(19)21-11-13-7-8-16(20-10-13)23-15-6-4-5-14(18)9-15/h4-10,12H,3,11H2,1-2H3,(H3,19,21,22).
What are the key properties of 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 316.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110920748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).