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

C20H28N4O3 — CID 111151440

IUPAC1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(Oc2c(OC)cccc2OC)nc1
InChIInChI=1S/C20H28N4O3/c1-5-6-12-22-20(21-2)24-14-15-10-11-18(23-13-15)27-19-16(25-3)8-7-9-17(19)26-4/h7-11,13H,5-6,12,14H2,1-4H3,(H2,21,22,24)
InChIKeyCKDXYLPIYCSUSK-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.36
Rot. Bonds9

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

1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111151440) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111151440
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(Oc2c(OC)cccc2OC)nc1
InChIInChI=1S/C20H28N4O3/c1-5-6-12-22-20(21-2)24-14-15-10-11-18(23-13-15)27-19-16(25-3)8-7-9-17(19)26-4/h7-11,13H,5-6,12,14H2,1-4H3,(H2,21,22,24)
InChIKeyCKDXYLPIYCSUSK-UHFFFAOYSA-N
XLogP3.36
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170
1-butyl-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111149946
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354904
1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111869739
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349989
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255963
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151288
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938404
1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111238669
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111151440) is 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(Oc2c(OC)cccc2OC)nc1.
What is the InChIKey of 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is CKDXYLPIYCSUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-6-12-22-20(21-2)24-14-15-10-11-18(23-13-15)27-19-16(25-3)8-7-9-17(19)26-4/h7-11,13H,5-6,12,14H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 372.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111151440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).