2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile

C26H29N3 — CID 101244797

IUPAC2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(=C2CCC(=C3CCN(c4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C26H29N3/c27-18-25(19-28)23-12-10-21(11-13-23)20-6-8-22(9-7-20)24-14-16-29(17-15-24)26-4-2-1-3-5-26/h1-5H,6-17H2
InChIKeyDUBHTJKKGILCBL-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.37
Rot. Bonds1

About 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile

2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile (PubChem CID 101244797) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile
PubChem CID101244797
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(=C2CCC(=C3CCN(c4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C26H29N3/c27-18-25(19-28)23-12-10-21(11-13-23)20-6-8-22(9-7-20)24-14-16-29(17-15-24)26-4-2-1-3-5-26/h1-5H,6-17H2
InChIKeyDUBHTJKKGILCBL-UHFFFAOYSA-N
XLogP6.37
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]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

1-phenyl-4-(1-phenylpiperidin-4-ylidene)piperidine
CID 15946547
2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile
CID 101244803
2-(1-phenylpiperidin-4-ylidene)acetonitrile
CID 67046254
4-methylidene-1-phenylpiperidine
CID 58902724
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
CID 82537637
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
1-fluoro-4-phenylpiperazine
CID 23450926
ethane;methanol;1-phenylpiperidine
CID 177175072
4-isocyanato-1-phenylpiperidine-4-carbonitrile
CID 106821197
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile?
The IUPAC name of 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile (CID 101244797) is 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile?
The canonical SMILES for 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile is N#CC(C#N)=C1CCC(=C2CCC(=C3CCN(c4ccccc4)CC3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile?
The InChIKey is DUBHTJKKGILCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c27-18-25(19-28)23-12-10-21(11-13-23)20-6-8-22(9-7-20)24-14-16-29(17-15-24)26-4-2-1-3-5-26/h1-5H,6-17H2.
What are the key properties of 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile?
2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile has a molecular weight of 383.54 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]cyclohexylidene]propanedinitrile is sourced from PubChem (CID 101244797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).