N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine

C25H28N4O2 — CID 123449545

IUPACN-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
SMILESC=CCOc1cc(C)nc(-c2cccc(CCCON=C(C)c3cccc(C)n3)n2)c1
InChIInChI=1S/C25H28N4O2/c1-5-14-30-22-16-19(3)27-25(17-22)24-13-7-10-21(28-24)11-8-15-31-29-20(4)23-12-6-9-18(2)26-23/h5-7,9-10,12-13,16-17H,1,8,11,14-15H2,2-4H3
InChIKeyXGBMSDJQQGQSIX-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.09
Rot. Bonds10

About N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine

N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (PubChem CID 123449545) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.

Molecular Properties

Compound NameN-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
PubChem CID123449545
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
SMILESC=CCOc1cc(C)nc(-c2cccc(CCCON=C(C)c3cccc(C)n3)n2)c1
InChIInChI=1S/C25H28N4O2/c1-5-14-30-22-16-19(3)27-25(17-22)24-13-7-10-21(28-24)11-8-15-31-29-20(4)23-12-6-9-18(2)26-23/h5-7,9-10,12-13,16-17H,1,8,11,14-15H2,2-4H3
InChIKeyXGBMSDJQQGQSIX-UHFFFAOYSA-N
XLogP5.09
TPSA69.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The IUPAC name of N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (CID 123449545) is N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
What is the SMILES notation for N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The canonical SMILES for N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is C=CCOc1cc(C)nc(-c2cccc(CCCON=C(C)c3cccc(C)n3)n2)c1.
What is the InChIKey of N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The InChIKey is XGBMSDJQQGQSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-5-14-30-22-16-19(3)27-25(17-22)24-13-7-10-21(28-24)11-8-15-31-29-20(4)23-12-6-9-18(2)26-23/h5-7,9-10,12-13,16-17H,1,8,11,14-15H2,2-4H3.
What are the key properties of N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine has a molecular weight of 416.53 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is sourced from PubChem (CID 123449545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).