3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile

C14H15N3O2 — CID 63600980

IUPAC3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
SMILESCCC1C(=O)NCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-2-12-13(18)16-6-7-17(12)14(19)11-5-3-4-10(8-11)9-15/h3-5,8,12H,2,6-7H2,1H3,(H,16,18)
InChIKeyILWJVWLVYJRYSQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.91
Rot. Bonds2

About 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile

3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile (PubChem CID 63600980) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
PubChem CID63600980
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
SMILESCCC1C(=O)NCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-2-12-13(18)16-6-7-17(12)14(19)11-5-3-4-10(8-11)9-15/h3-5,8,12H,2,6-7H2,1H3,(H,16,18)
InChIKeyILWJVWLVYJRYSQ-UHFFFAOYSA-N
XLogP0.91
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
CID 66067733
3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 110873324
(3R)-3-ethyl-4-[3-(methoxymethyl)benzoyl]piperazin-2-one
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3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
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4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
CID 118770180
4-(3H-benzimidazole-5-carbonyl)-3-ethylpiperazin-2-one
CID 63602039
3-ethyl-4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-2-one
CID 55217695
3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile
CID 110420275
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
6-[(2R)-2-ethyl-3-oxopiperazine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 97096717
2-[3-[(2S)-2-ethyl-3-oxopiperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 126436640

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile (CID 63600980) is 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile is CCC1C(=O)NCCN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile?
The InChIKey is ILWJVWLVYJRYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-12-13(18)16-6-7-17(12)14(19)11-5-3-4-10(8-11)9-15/h3-5,8,12H,2,6-7H2,1H3,(H,16,18).
What are the key properties of 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile?
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 63600980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).