2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C25H31N3O — CID 101240821

IUPAC2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(NCCCCCCO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H31N3O/c1-25(2)16-21(15-22(17-25)23(18-26)19-27)8-7-20-9-11-24(12-10-20)28-13-5-3-4-6-14-29/h7-12,15,28-29H,3-6,13-14,16-17H2,1-2H3/b8-7+
InChIKeyVKKZCMNBHXEHFR-BQYQJAHWSA-N
MW389.54 g/mol
LogP5.75
Rot. Bonds9

About 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 101240821) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID101240821
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(NCCCCCCO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H31N3O/c1-25(2)16-21(15-22(17-25)23(18-26)19-27)8-7-20-9-11-24(12-10-20)28-13-5-3-4-6-14-29/h7-12,15,28-29H,3-6,13-14,16-17H2,1-2H3/b8-7+
InChIKeyVKKZCMNBHXEHFR-BQYQJAHWSA-N
XLogP5.75
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240822
N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
CID 9032671
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide
CID 175055098
2-[3-[(E)-2-[4-(N-(4-formylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 122383227
6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54145917
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
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
5-(4-bromoanilino)pentan-1-ol
CID 62227139
6-(3,4-dichloroanilino)hexan-1-ol
CID 103801947
10-anilinodecan-1-ol
CID 10955954

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 101240821) is 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(NCCCCCCO)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is VKKZCMNBHXEHFR-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H31N3O/c1-25(2)16-21(15-22(17-25)23(18-26)19-27)8-7-20-9-11-24(12-10-20)28-13-5-3-4-6-14-29/h7-12,15,28-29H,3-6,13-14,16-17H2,1-2H3/b8-7+.
What are the key properties of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 389.54 g/mol, XLogP of 5.75, 9 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-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 101240821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).