2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile

C19H20N4O2 — CID 141229004

IUPAC2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCOCCn1ccccc1=O
InChIInChI=1S/C19H20N4O2/c1-15-11-17(18(13-20)14-21)12-16(2)23(15)8-10-25-9-7-22-6-4-3-5-19(22)24/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXILVBBWOILDKKJ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.33
Rot. Bonds6

About 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile

2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile (PubChem CID 141229004) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile
PubChem CID141229004
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCOCCn1ccccc1=O
InChIInChI=1S/C19H20N4O2/c1-15-11-17(18(13-20)14-21)12-16(2)23(15)8-10-25-9-7-22-6-4-3-5-19(22)24/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXILVBBWOILDKKJ-UHFFFAOYSA-N
XLogP2.33
TPSA82.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-1,4-dimethyl-5-[(E)-3-morpholin-4-ylprop-2-enylidene]-2,6-dioxopyridine-3-carbonitrile
CID 58814473
ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one
CID 142076448
1-(2-Methoxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 42568786
2-[(1-cyano-4-oxoquinolizin-3-yl)amino]-N-(2-methoxyethyl)acetamide
CID 44782660
4,6-Dimethyl-1-(3-morpholin-4-ylpropyl)-2-oxopyridine-3-carbonitrile
CID 50888511
4,6-Dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 50888834
1-(2-Morpholin-4-ylethyl)-2-oxo-6-propan-2-ylpyridine-3-carbonitrile
CID 82099626
6-ethyl-1-(2-methoxyethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 82521414
1-(2-methoxyethyl)-6-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 82521786
6-Tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
CID 82523500
1-(2-Methoxyethyl)-2-oxo-6-propan-2-ylpyridine-3-carbonitrile
CID 82524101
5-(Morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile
CID 122142325

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile (CID 141229004) is 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1CCOCCn1ccccc1=O.
What is the InChIKey of 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile?
The InChIKey is XILVBBWOILDKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-15-11-17(18(13-20)14-21)12-16(2)23(15)8-10-25-9-7-22-6-4-3-5-19(22)24/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile?
2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile has a molecular weight of 336.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-1-[2-[2-(2-oxo-1-pyridinyl)ethoxy]ethyl]-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 141229004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).