1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C20H28N4O2 — CID 111152170

IUPAC1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(Oc2ccccc2OCC)nc1
InChIInChI=1S/C20H28N4O2/c1-4-6-13-22-20(21-3)24-15-16-11-12-19(23-14-16)26-18-10-8-7-9-17(18)25-5-2/h7-12,14H,4-6,13,15H2,1-3H3,(H2,21,22,24)
InChIKeyWHOSNYKNGSOMGR-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.74
Rot. Bonds9

About 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111152170) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111152170
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(Oc2ccccc2OCC)nc1
InChIInChI=1S/C20H28N4O2/c1-4-6-13-22-20(21-3)24-15-16-11-12-19(23-14-16)26-18-10-8-7-9-17(18)25-5-2/h7-12,14H,4-6,13,15H2,1-3H3,(H2,21,22,24)
InChIKeyWHOSNYKNGSOMGR-UHFFFAOYSA-N
XLogP3.74
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.74
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-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901120
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111380315
1-butyl-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111149946
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013349
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151288
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262215

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111152170) is 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(Oc2ccccc2OCC)nc1.
What is the InChIKey of 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is WHOSNYKNGSOMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-6-13-22-20(21-3)24-15-16-11-12-19(23-14-16)26-18-10-8-7-9-17(18)25-5-2/h7-12,14H,4-6,13,15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 356.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111152170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).