ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate

C20H25N3O2 — CID 134870193

IUPACethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N/C=N/C)nc(CCc2ccccc2)c(C)c1C
InChIInChI=1S/C20H25N3O2/c1-5-25-20(24)18-15(3)14(2)17(23-19(18)22-13-21-4)12-11-16-9-7-6-8-10-16/h6-10,13H,5,11-12H2,1-4H3,(H,21,22,23)
InChIKeyCISCKZOEKPHULT-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.73
Rot. Bonds7

About ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate

ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate (PubChem CID 134870193) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate
PubChem CID134870193
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nameethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N/C=N/C)nc(CCc2ccccc2)c(C)c1C
InChIInChI=1S/C20H25N3O2/c1-5-25-20(24)18-15(3)14(2)17(23-19(18)22-13-21-4)12-11-16-9-7-6-8-10-16/h6-10,13H,5,11-12H2,1-4H3,(H,21,22,23)
InChIKeyCISCKZOEKPHULT-UHFFFAOYSA-N
XLogP3.73
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate (CID 134870193) is ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate is CCOC(=O)c1c(N/C=N/C)nc(CCc2ccccc2)c(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate?
The InChIKey is CISCKZOEKPHULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-5-25-20(24)18-15(3)14(2)17(23-19(18)22-13-21-4)12-11-16-9-7-6-8-10-16/h6-10,13H,5,11-12H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate?
ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134870193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).