1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone

C18H17N3O2 — CID 131741413

IUPAC1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(C#CCO/N=C(/C)c2cccc(C)n2)n1
InChIInChI=1S/C18H17N3O2/c1-13-7-4-10-17(19-13)14(2)21-23-12-6-9-16-8-5-11-18(20-16)15(3)22/h4-5,7-8,10-11H,12H2,1-3H3/b21-14-
InChIKeyIFUXVYDXSVPUMZ-STZFKDTASA-N
MW307.35 g/mol
LogP2.78
Rot. Bonds4

About 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone

1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone (PubChem CID 131741413) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone
PubChem CID131741413
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(C#CCO/N=C(/C)c2cccc(C)n2)n1
InChIInChI=1S/C18H17N3O2/c1-13-7-4-10-17(19-13)14(2)21-23-12-6-9-16-8-5-11-18(20-16)15(3)22/h4-5,7-8,10-11H,12H2,1-3H3/b21-14-
InChIKeyIFUXVYDXSVPUMZ-STZFKDTASA-N
XLogP2.78
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(Z)-N-[3-(6-bromo-2-pyridinyl)prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 131740882
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine
CID 172953958
(Z)-N-[3-[6-(4-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 131740891
(E)-N-[3-(6-bromo-2-pyridinyl)propoxy]-1-(6-methyl-2-pyridinyl)ethanimine;(E)-N-[3-(6-bromo-2-pyridinyl)prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 172938985
1-(6-prop-1-ynyl-2-pyridinyl)ethanone
CID 155273358
(E)-1-(6-methyl-2-pyridinyl)-N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]ethanimine
CID 50989515
3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol
CID 172961316
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine
CID 143046525
2-[3-(2,3-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11322699
N-[3-[6-(N-methoxy-C-methylcarbonimidoyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123636438
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carbaldehyde
CID 87170147
2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
CID 87170194

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone (CID 131741413) is 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone is CC(=O)c1cccc(C#CCO/N=C(/C)c2cccc(C)n2)n1.
What is the InChIKey of 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone?
The InChIKey is IFUXVYDXSVPUMZ-STZFKDTASA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-7-4-10-17(19-13)14(2)21-23-12-6-9-16-8-5-11-18(20-16)15(3)22/h4-5,7-8,10-11H,12H2,1-3H3/b21-14-.
What are the key properties of 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone?
1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone has a molecular weight of 307.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 131741413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).