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

C18H23N3O2 — CID 133457530

IUPAC4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(C(=O)C(C)C)CC2)c1
InChIInChI=1S/C18H23N3O2/c1-13(2)18(23)21-8-4-7-20(9-10-21)17-11-15(14(3)22)5-6-16(17)12-19/h5-6,11,13H,4,7-10H2,1-3H3
InChIKeyAZJZIHZHLGDSQA-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.46
Rot. Bonds3

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

4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133457530) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID133457530
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(C(=O)C(C)C)CC2)c1
InChIInChI=1S/C18H23N3O2/c1-13(2)18(23)21-8-4-7-20(9-10-21)17-11-15(14(3)22)5-6-16(17)12-19/h5-6,11,13H,4,7-10H2,1-3H3
InChIKeyAZJZIHZHLGDSQA-UHFFFAOYSA-N
XLogP2.46
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile (CID 133457530) is 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCCN(C(=O)C(C)C)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is AZJZIHZHLGDSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(2)18(23)21-8-4-7-20(9-10-21)17-11-15(14(3)22)5-6-16(17)12-19/h5-6,11,13H,4,7-10H2,1-3H3.
What are the key properties of 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).