2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile

C19H19N3O — CID 72518748

IUPAC2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(N(C)CC)cc2)OCC1
InChIInChI=1S/C19H19N3O/c1-4-22(3)17-8-5-15(6-9-17)7-10-18-13-16(11-12-23-18)19(14-20)21-2/h5-10,13H,4,11-12H2,1,3H3
InChIKeySOAWIJNRTHHVHQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.16
Rot. Bonds4

About 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile

2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 72518748) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID72518748
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(N(C)CC)cc2)OCC1
InChIInChI=1S/C19H19N3O/c1-4-22(3)17-8-5-15(6-9-17)7-10-18-13-16(11-12-23-18)19(14-20)21-2/h5-10,13H,4,11-12H2,1,3H3
InChIKeySOAWIJNRTHHVHQ-UHFFFAOYSA-N
XLogP4.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 59107498
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611692
(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 158847947
(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611683
(2Z)-2-isocyano-2-[6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 59107495
(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 161473366
(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 20717137
(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611707
(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 20778341
(2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 158452716
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile (CID 72518748) is 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(N(C)CC)cc2)OCC1.
What is the InChIKey of 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is SOAWIJNRTHHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-4-22(3)17-8-5-15(6-9-17)7-10-18-13-16(11-12-23-18)19(14-20)21-2/h5-10,13H,4,11-12H2,1,3H3.
What are the key properties of 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 72518748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).