4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile

C26H33F2N3O — CID 22718364

IUPAC4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H33F2N3O/c1-3-4-5-6-26(21-7-8-22(19-29)20(2)17-21)31-13-11-30(12-14-31)15-16-32-23-9-10-24(27)25(28)18-23/h7-10,17-18,26H,3-6,11-16H2,1-2H3
InChIKeyAFTJFVXAOMOFKE-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.46
Rot. Bonds10

About 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile

4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile (PubChem CID 22718364) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
PubChem CID22718364
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H33F2N3O/c1-3-4-5-6-26(21-7-8-22(19-29)20(2)17-21)31-13-11-30(12-14-31)15-16-32-23-9-10-24(27)25(28)18-23/h7-10,17-18,26H,3-6,11-16H2,1-2H3
InChIKeyAFTJFVXAOMOFKE-UHFFFAOYSA-N
XLogP5.46
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile 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

4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718231
4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718301
4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile
CID 22718376
2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile
CID 22393832
2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile
CID 22393835
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile
CID 22393709
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
CID 171164247
2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
CID 58996515
2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-4-pentylpiperazine
CID 67918317

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The IUPAC name of 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile (CID 22718364) is 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCOc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The InChIKey is AFTJFVXAOMOFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O/c1-3-4-5-6-26(21-7-8-22(19-29)20(2)17-21)31-13-11-30(12-14-31)15-16-32-23-9-10-24(27)25(28)18-23/h7-10,17-18,26H,3-6,11-16H2,1-2H3.
What are the key properties of 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile has a molecular weight of 441.57 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile is sourced from PubChem (CID 22718364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).