2-(4-acetylpiperazin-1-yl)benzonitrile;ethane

C15H21N3O — CID 143432462

IUPAC2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
SMILESCC.CC(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C13H15N3O.C2H6/c1-11(17)15-6-8-16(9-7-15)13-5-3-2-4-12(13)10-14;1-2/h2-5H,6-9H2,1H3;1-2H3
InChIKeyFZCQTZNEBKVFRR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.25
Rot. Bonds1

About 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane

2-(4-acetylpiperazin-1-yl)benzonitrile;ethane (PubChem CID 143432462) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
PubChem CID143432462
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
SMILESCC.CC(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C13H15N3O.C2H6/c1-11(17)15-6-8-16(9-7-15)13-5-3-2-4-12(13)10-14;1-2/h2-5H,6-9H2,1H3;1-2H3
InChIKeyFZCQTZNEBKVFRR-UHFFFAOYSA-N
XLogP2.25
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
CID 175744294
2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 126828908
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane (CID 143432462) is 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane is CC.CC(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane?
The InChIKey is FZCQTZNEBKVFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C2H6/c1-11(17)15-6-8-16(9-7-15)13-5-3-2-4-12(13)10-14;1-2/h2-5H,6-9H2,1H3;1-2H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane?
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane has a molecular weight of 259.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)benzonitrile;ethane is sourced from PubChem (CID 143432462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).