3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol

C22H30N4O4 — CID 172961316

IUPAC3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol
SMILESC/C(=N\OCCC=O)c1cccc(C)n1.C/C(=N\OCCCO)c1cccc(C)n1
InChIInChI=1S/C11H16N2O2.C11H14N2O2/c2*1-9-5-3-6-11(12-9)10(2)13-15-8-4-7-14/h3,5-6,14H,4,7-8H2,1-2H3;3,5-7H,4,8H2,1-2H3/b2*13-10+
InChIKeyXKMKKLJPKAAXIO-GJQXIAOISA-N
MW414.51 g/mol
LogP3.23
Rot. Bonds10

About 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol

3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol (PubChem CID 172961316) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol.

Molecular Properties

Compound Name3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol
PubChem CID172961316
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol
SMILESC/C(=N\OCCC=O)c1cccc(C)n1.C/C(=N\OCCCO)c1cccc(C)n1
InChIInChI=1S/C11H16N2O2.C11H14N2O2/c2*1-9-5-3-6-11(12-9)10(2)13-15-8-4-7-14/h3,5-6,14H,4,7-8H2,1-2H3;3,5-7H,4,8H2,1-2H3/b2*13-10+
InChIKeyXKMKKLJPKAAXIO-GJQXIAOISA-N
XLogP3.23
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
CID 87170194
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carbaldehyde
CID 87170147
N-[3-[6-(N-methoxy-C-methylcarbonimidoyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123636438
6-[3-[1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridin-2-amine
CID 123349027
N-methoxy-1-[6-[4-[1-(6-methyl-2-pyridinyl)ethylideneamino]oxybut-1-en-2-yl]-2-pyridinyl]ethanimine
CID 123316303
N-[3-[6-(6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123395455
N-[3-[4-methoxy-6-(N-methoxy-C-methylcarbonimidoyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123248011
3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine
CID 162738369
(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765432
1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one
CID 87170943
(E)-1-(6-methyl-2-pyridinyl)-N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]ethanimine
CID 50989515
N-[3-[6-(4-chloro-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123623329

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol?
The IUPAC name of 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol (CID 172961316) is 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol.
What is the SMILES notation for 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol?
The canonical SMILES for 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol is C/C(=N\OCCC=O)c1cccc(C)n1.C/C(=N\OCCCO)c1cccc(C)n1.
What is the InChIKey of 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol?
The InChIKey is XKMKKLJPKAAXIO-GJQXIAOISA-N. The full InChI is InChI=1S/C11H16N2O2.C11H14N2O2/c2*1-9-5-3-6-11(12-9)10(2)13-15-8-4-7-14/h3,5-6,14H,4,7-8H2,1-2H3;3,5-7H,4,8H2,1-2H3/b2*13-10+.
What are the key properties of 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol?
3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol has a molecular weight of 414.51 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol is sourced from PubChem (CID 172961316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).