2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde

C18H21N3O2 — CID 87170194

IUPAC2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
SMILESC/C(=N\OCCCc1cccc(CC=O)n1)c1cccc(C)n1
InChIInChI=1S/C18H21N3O2/c1-14-6-3-10-18(19-14)15(2)21-23-13-5-9-16-7-4-8-17(20-16)11-12-22/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3/b21-15+
InChIKeyWMODSDKBRNXWKS-RCCKNPSSSA-N
MW311.38 g/mol
LogP2.90
Rot. Bonds8

About 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde

2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde (PubChem CID 87170194) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde.

Molecular Properties

Compound Name2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
PubChem CID87170194
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
SMILESC/C(=N\OCCCc1cccc(CC=O)n1)c1cccc(C)n1
InChIInChI=1S/C18H21N3O2/c1-14-6-3-10-18(19-14)15(2)21-23-13-5-9-16-7-4-8-17(20-16)11-12-22/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3/b21-15+
InChIKeyWMODSDKBRNXWKS-RCCKNPSSSA-N
XLogP2.90
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde?
The IUPAC name of 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde (CID 87170194) is 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde?
The canonical SMILES for 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde is C/C(=N\OCCCc1cccc(CC=O)n1)c1cccc(C)n1.
What is the InChIKey of 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde?
The InChIKey is WMODSDKBRNXWKS-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14-6-3-10-18(19-14)15(2)21-23-13-5-9-16-7-4-8-17(20-16)11-12-22/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3/b21-15+.
What are the key properties of 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde?
2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde has a molecular weight of 311.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde is sourced from PubChem (CID 87170194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).