3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile

C15H17N3O2 — CID 110873324

IUPAC3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESCC(C)C1C(=O)NCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H17N3O2/c1-10(2)13-14(19)17-6-7-18(13)15(20)12-5-3-4-11(8-12)9-16/h3-5,8,10,13H,6-7H2,1-2H3,(H,17,19)
InChIKeyNZUWMAFXGLRTAQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.15
Rot. Bonds2

About 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile

3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile (PubChem CID 110873324) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
PubChem CID110873324
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESCC(C)C1C(=O)NCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H17N3O2/c1-10(2)13-14(19)17-6-7-18(13)15(20)12-5-3-4-11(8-12)9-16/h3-5,8,10,13H,6-7H2,1-2H3,(H,17,19)
InChIKeyNZUWMAFXGLRTAQ-UHFFFAOYSA-N
XLogP1.15
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-phenylbenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873351
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate
CID 95316463
(2S)-N-(3-cyanophenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxamide
CID 95330957
3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile
CID 110420275
2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
4-(4-methoxybenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873327
4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
CID 118770180
3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
CID 66067733
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
2-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]-1H-quinolin-4-one
CID 95215815

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile (CID 110873324) is 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile is CC(C)C1C(=O)NCCN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is NZUWMAFXGLRTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(2)13-14(19)17-6-7-18(13)15(20)12-5-3-4-11(8-12)9-16/h3-5,8,10,13H,6-7H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 110873324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).