3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile

C21H21N3O2 — CID 110420275

IUPAC3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)c1ccc(C2C(=O)NCCN2C(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C21H21N3O2/c1-14(2)16-6-8-17(9-7-16)19-20(25)23-10-11-24(19)21(26)18-5-3-4-15(12-18)13-22/h3-9,12,14,19H,10-11H2,1-2H3,(H,23,25)
InChIKeyVXWINJKAVKOUSR-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.99
Rot. Bonds3

About 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile

3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110420275) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID110420275
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)c1ccc(C2C(=O)NCCN2C(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C21H21N3O2/c1-14(2)16-6-8-17(9-7-16)19-20(25)23-10-11-24(19)21(26)18-5-3-4-15(12-18)13-22/h3-9,12,14,19H,10-11H2,1-2H3,(H,23,25)
InChIKeyVXWINJKAVKOUSR-UHFFFAOYSA-N
XLogP2.99
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 110873324
3-(4-chlorophenyl)-4-(4-propan-2-ylbenzoyl)piperazin-2-one
CID 110420160
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
4-acetyl-3-(4-propan-2-ylphenyl)piperazin-2-one
CID 110644815
(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one
CID 95121941
4-(3-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644743
2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
3-(2-chlorophenyl)-4-(4-propan-2-ylbenzoyl)piperazin-2-one
CID 110657344
N-[3-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]phenyl]acetamide
CID 110669936
4-(3,5-dimethoxybenzoyl)-3-(4-methoxyphenyl)piperazin-2-one
CID 110644929
3-(4-propan-2-ylphenyl)-4-(2-thiophen-2-ylacetyl)piperazin-2-one
CID 110420284
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile (CID 110420275) is 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile is CC(C)c1ccc(C2C(=O)NCCN2C(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is VXWINJKAVKOUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(2)16-6-8-17(9-7-16)19-20(25)23-10-11-24(19)21(26)18-5-3-4-15(12-18)13-22/h3-9,12,14,19H,10-11H2,1-2H3,(H,23,25).
What are the key properties of 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile?
3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110420275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).