4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile

C15H17N3O2 — CID 62404565

IUPAC4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17N3O2/c1-12(19)17-6-8-18(9-7-17)15(20)10-13-2-4-14(11-16)5-3-13/h2-5H,6-10H2,1H3
InChIKeyGUNBHCFVMQXBJA-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.79
Rot. Bonds2

About 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile

4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 62404565) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
PubChem CID62404565
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17N3O2/c1-12(19)17-6-8-18(9-7-17)15(20)10-13-2-4-14(11-16)5-3-13/h2-5H,6-10H2,1H3
InChIKeyGUNBHCFVMQXBJA-UHFFFAOYSA-N
XLogP0.79
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
CID 107223052
4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115871753
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[2-(4-cyanophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151787
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(4-cyanophenyl)acetamide
CID 113135032
4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
CID 115772163

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile (CID 62404565) is 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile is CC(=O)N1CCN(C(=O)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is GUNBHCFVMQXBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-12(19)17-6-8-18(9-7-17)15(20)10-13-2-4-14(11-16)5-3-13/h2-5H,6-10H2,1H3.
What are the key properties of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 62404565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).