3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile

C17H21N3O2 — CID 70741313

IUPAC3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H21N3O2/c1-3-4-8-15-17(22)19(2)9-10-20(15)16(21)14-7-5-6-13(11-14)12-18/h5-7,11,15H,3-4,8-10H2,1-2H3
InChIKeyVSZCSGKZOIJMRX-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.03
Rot. Bonds4

About 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile

3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile (PubChem CID 70741313) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
PubChem CID70741313
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H21N3O2/c1-3-4-8-15-17(22)19(2)9-10-20(15)16(21)14-7-5-6-13(11-14)12-18/h5-7,11,15H,3-4,8-10H2,1-2H3
InChIKeyVSZCSGKZOIJMRX-UHFFFAOYSA-N
XLogP2.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
4-(3H-benzimidazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70756865
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
3-butyl-4-[4-(2-methoxyphenyl)benzoyl]-1-methylpiperazin-2-one
CID 131897843
3-butyl-1-methyl-4-[4-(phenoxymethyl)benzoyl]piperazin-2-one
CID 131941063
(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
CID 97207797
4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70778714
3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
CID 70745000
3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
CID 66067733
4-[3-(5-aminopyrazin-2-yl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039818
(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
CID 126428549

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile (CID 70741313) is 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile is CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile?
The InChIKey is VSZCSGKZOIJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-4-8-15-17(22)19(2)9-10-20(15)16(21)14-7-5-6-13(11-14)12-18/h5-7,11,15H,3-4,8-10H2,1-2H3.
What are the key properties of 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile?
3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 70741313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).