2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile

C28H28N2O — CID 167005433

IUPAC2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
SMILESCc1cc(CN2CCCCC2)c(O)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C28H28N2O/c1-21-17-25(20-30-15-6-3-7-16-30)28(31)18-24(21)14-13-23-11-8-12-26(27(23)19-29)22-9-4-2-5-10-22/h2,4-5,8-14,17-18,31H,3,6-7,15-16,20H2,1H3/b14-13+
InChIKeyOXCMOYOHYFYUAX-BUHFOSPRSA-N
MW408.55 g/mol
LogP6.40
Rot. Bonds5

About 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile

2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 167005433) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
PubChem CID167005433
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
SMILESCc1cc(CN2CCCCC2)c(O)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C28H28N2O/c1-21-17-25(20-30-15-6-3-7-16-30)28(31)18-24(21)14-13-23-11-8-12-26(27(23)19-29)22-9-4-2-5-10-22/h2,4-5,8-14,17-18,31H,3,6-7,15-16,20H2,1H3/b14-13+
InChIKeyOXCMOYOHYFYUAX-BUHFOSPRSA-N
XLogP6.40
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile 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-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170028335
2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170024827
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
CID 170291014
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine
CID 170025890
2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile
CID 170291113
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
1-[(3-methylazulen-1-yl)methyl]piperidine
CID 101178026
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005248
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile (CID 167005433) is 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile is Cc1cc(CN2CCCCC2)c(O)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is OXCMOYOHYFYUAX-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H28N2O/c1-21-17-25(20-30-15-6-3-7-16-30)28(31)18-24(21)14-13-23-11-8-12-26(27(23)19-29)22-9-4-2-5-10-22/h2,4-5,8-14,17-18,31H,3,6-7,15-16,20H2,1H3/b14-13+.
What are the key properties of 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 408.55 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 167005433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).