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

C25H26N4O2 — CID 87765405

IUPAC(E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
SMILESC#CCOc1cc(C)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1
InChIInChI=1S/C25H26N4O2/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/h1,6-7,9-10,12-13,16-17H,8,11,14-15H2,2-4H3/b29-20+
InChIKeyNJWWIBFSEAEGJW-ZTKZIYFRSA-N
MW414.51 g/mol
LogP4.54
Rot. Bonds9

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

(E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (PubChem CID 87765405) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.

Molecular Properties

Compound Name(E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
PubChem CID87765405
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
SMILESC#CCOc1cc(C)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1
InChIInChI=1S/C25H26N4O2/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/h1,6-7,9-10,12-13,16-17H,8,11,14-15H2,2-4H3/b29-20+
InChIKeyNJWWIBFSEAEGJW-ZTKZIYFRSA-N
XLogP4.54
TPSA69.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The IUPAC name of (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (CID 87765405) is (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
What is the SMILES notation for (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The canonical SMILES for (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is C#CCOc1cc(C)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1.
What is the InChIKey of (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The InChIKey is NJWWIBFSEAEGJW-ZTKZIYFRSA-N. The full InChI is InChI=1S/C25H26N4O2/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/h1,6-7,9-10,12-13,16-17H,8,11,14-15H2,2-4H3/b29-20+.
What are the key properties of (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
(E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine has a molecular weight of 414.51 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is sourced from PubChem (CID 87765405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).