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

C21H23N3O — CID 101240822

IUPAC2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(NCCO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C21H23N3O/c1-21(2)12-17(11-18(13-21)19(14-22)15-23)4-3-16-5-7-20(8-6-16)24-9-10-25/h3-8,11,24-25H,9-10,12-13H2,1-2H3/b4-3+
InChIKeyOKGXZEQIIHXFGY-ONEGZZNKSA-N
MW333.44 g/mol
LogP4.19
Rot. Bonds5

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

2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 101240822) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID101240822
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(NCCO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C21H23N3O/c1-21(2)12-17(11-18(13-21)19(14-22)15-23)4-3-16-5-7-20(8-6-16)24-9-10-25/h3-8,11,24-25H,9-10,12-13H2,1-2H3/b4-3+
InChIKeyOKGXZEQIIHXFGY-ONEGZZNKSA-N
XLogP4.19
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240821
N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
CID 9032671
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-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 102309523
[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
CID 168679658
2-[3-[(E)-2-[4-(N-(4-formylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 122383227
2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 9032751
N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide
CID 175055098
2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 10676748
4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid
CID 155670948
methyl (E)-3-[4-(2-hydroxyethylamino)phenyl]prop-2-enoate
CID 18943724

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 101240822) is 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(NCCO)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is OKGXZEQIIHXFGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2)12-17(11-18(13-21)19(14-22)15-23)4-3-16-5-7-20(8-6-16)24-9-10-25/h3-8,11,24-25H,9-10,12-13H2,1-2H3/b4-3+.
What are the key properties of 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 333.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 101240822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).