4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile

C20H23N3O3 — CID 123404550

IUPAC4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
SMILESC/N=N/c1ccc(COCCOCCOCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23N3O3/c1-22-23-20-8-6-19(7-9-20)16-26-13-11-24-10-12-25-15-18-4-2-17(14-21)3-5-18/h2-9H,10-13,15-16H2,1H3/b23-22+
InChIKeyBTPNDQAUSJYITL-GHVJWSGMSA-N
MW353.42 g/mol
LogP4.02
Rot. Bonds11

About 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile

4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile (PubChem CID 123404550) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
PubChem CID123404550
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
SMILESC/N=N/c1ccc(COCCOCCOCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23N3O3/c1-22-23-20-8-6-19(7-9-20)16-26-13-11-24-10-12-25-15-18-4-2-17(14-21)3-5-18/h2-9H,10-13,15-16H2,1H3/b23-22+
InChIKeyBTPNDQAUSJYITL-GHVJWSGMSA-N
XLogP4.02
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile 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-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-(pentoxymethyl)benzonitrile
CID 43275136
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile?
The IUPAC name of 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile (CID 123404550) is 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile is C/N=N/c1ccc(COCCOCCOCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile?
The InChIKey is BTPNDQAUSJYITL-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-23-20-8-6-19(7-9-20)16-26-13-11-24-10-12-25-15-18-4-2-17(14-21)3-5-18/h2-9H,10-13,15-16H2,1H3/b23-22+.
What are the key properties of 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile?
4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile has a molecular weight of 353.42 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile is sourced from PubChem (CID 123404550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).