4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile

C21H20N4O — CID 133456181

IUPAC4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H20N4O/c1-16(26)17-7-8-19(15-23)21(13-17)25-10-4-9-24(11-12-25)20-6-3-2-5-18(20)14-22/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyGNFGTOUYVJTNFA-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.35
Rot. Bonds3

About 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile

4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133456181) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID133456181
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H20N4O/c1-16(26)17-7-8-19(15-23)21(13-17)25-10-4-9-24(11-12-25)20-6-3-2-5-18(20)14-22/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyGNFGTOUYVJTNFA-UHFFFAOYSA-N
XLogP3.35
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]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-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile (CID 133456181) is 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCCN(c3ccccc3C#N)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is GNFGTOUYVJTNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-16(26)17-7-8-19(15-23)21(13-17)25-10-4-9-24(11-12-25)20-6-3-2-5-18(20)14-22/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile?
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133456181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).