2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C21H23N3 — CID 6024327

IUPAC2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C21H23N3/c1-21(2)12-17(11-18(13-21)19(14-22)15-23)6-5-16-7-9-20(10-8-16)24(3)4/h5-11H,12-13H2,1-4H3/b6-5+
InChIKeyPJQMYUHLAJJKJK-AATRIKPKSA-N
MW317.44 g/mol
LogP4.86
Rot. Bonds3

About 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 6024327) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID6024327
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C21H23N3/c1-21(2)12-17(11-18(13-21)19(14-22)15-23)6-5-16-7-9-20(10-8-16)24(3)4/h5-11H,12-13H2,1-4H3/b6-5+
InChIKeyPJQMYUHLAJJKJK-AATRIKPKSA-N
XLogP4.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.86
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102145224
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 9032665
2-[3-[(E)-2-[4-(N-(4-formylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 122383227
2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 102309523
N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
CID 9032671
2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240822
3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 72615032
[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
CID 168679658
2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240821
2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102475239
2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 102165835
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154991976

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 6024327) is 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1.
What is the InChIKey of 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is PJQMYUHLAJJKJK-AATRIKPKSA-N. The full InChI is InChI=1S/C21H23N3/c1-21(2)12-17(11-18(13-21)19(14-22)15-23)6-5-16-7-9-20(10-8-16)24(3)4/h5-11H,12-13H2,1-4H3/b6-5+.
What are the key properties of 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 317.44 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 6024327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).