2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile

C20H20N4O2 — CID 70777088

IUPAC2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
SMILESCN(C)c1cccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1
InChIInChI=1S/C20H20N4O2/c1-22(2)17-8-5-7-15(12-17)20(26)23-10-11-24(19(25)14-23)18-9-4-3-6-16(18)13-21/h3-9,12H,10-11,14H2,1-2H3
InChIKeyDCFBBNKFUVUSMA-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.11
Rot. Bonds3

About 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile

2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 70777088) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
PubChem CID70777088
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
SMILESCN(C)c1cccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1
InChIInChI=1S/C20H20N4O2/c1-22(2)17-8-5-7-15(12-17)20(26)23-10-11-24(19(25)14-23)18-9-4-3-6-16(18)13-21/h3-9,12H,10-11,14H2,1-2H3
InChIKeyDCFBBNKFUVUSMA-UHFFFAOYSA-N
XLogP2.11
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-4-(3-pyrazol-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 70777780
2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70714476
2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
CID 70724790
2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile
CID 96573530
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
4-[3-(dimethylamino)benzoyl]piperazine-2,6-dione
CID 66085493
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone
CID 122176041
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 110365155
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile (CID 70777088) is 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile is CN(C)c1cccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1.
What is the InChIKey of 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is DCFBBNKFUVUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-22(2)17-8-5-7-15(12-17)20(26)23-10-11-24(19(25)14-23)18-9-4-3-6-16(18)13-21/h3-9,12H,10-11,14H2,1-2H3.
What are the key properties of 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile?
2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 70777088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).