3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile

C21H22N4O2 — CID 110365202

IUPAC3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
SMILESCN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-23(2)19-8-6-17(7-9-19)20(26)24-10-12-25(13-11-24)21(27)18-5-3-4-16(14-18)15-22/h3-9,14H,10-13H2,1-2H3
InChIKeySCGGTKDSELSHQI-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.22
Rot. Bonds3

About 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile

3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 110365202) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
PubChem CID110365202
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
SMILESCN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-23(2)19-8-6-17(7-9-19)20(26)24-10-12-25(13-11-24)21(27)18-5-3-4-16(14-18)15-22/h3-9,14H,10-13H2,1-2H3
InChIKeySCGGTKDSELSHQI-UHFFFAOYSA-N
XLogP2.22
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile (CID 110365202) is 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile is CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is SCGGTKDSELSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23(2)19-8-6-17(7-9-19)20(26)24-10-12-25(13-11-24)21(27)18-5-3-4-16(14-18)15-22/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 362.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110365202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).