N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide

C17H21N3O3 — CID 159330945

IUPACN-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide
SMILESO=C1CCC(NC(=O)c2ccc(N3CCNCC3)cc2)C(=O)C1
InChIInChI=1S/C17H21N3O3/c21-14-5-6-15(16(22)11-14)19-17(23)12-1-3-13(4-2-12)20-9-7-18-8-10-20/h1-4,15,18H,5-11H2,(H,19,23)
InChIKeyVVEZPNUXPKZACS-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.52
Rot. Bonds3

About N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide

N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide (PubChem CID 159330945) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide
PubChem CID159330945
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide
SMILESO=C1CCC(NC(=O)c2ccc(N3CCNCC3)cc2)C(=O)C1
InChIInChI=1S/C17H21N3O3/c21-14-5-6-15(16(22)11-14)19-17(23)12-1-3-13(4-2-12)20-9-7-18-8-10-20/h1-4,15,18H,5-11H2,(H,19,23)
InChIKeyVVEZPNUXPKZACS-UHFFFAOYSA-N
XLogP0.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid
CID 67844654
N-(2,4-dioxocyclohexyl)-2,6-dimethylbenzamide
CID 160538684
N-(2,6-dioxopiperidin-3-yl)-4-piperazin-1-ylpyridine-2-carboxamide
CID 172609767
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
N-cyclopropyl-4-piperidin-1-ylbenzamide
CID 21368345
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CID 170948191
4-(4-formylpiperidin-1-yl)-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 177325924
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
N-(2,3-dihydro-1H-inden-1-yl)-4-(2-oxoimidazolidin-1-yl)benzamide
CID 51299494
4-piperidin-1-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92679213
4-(4-propan-2-ylpiperazin-1-yl)-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119454257
4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92679214

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide?
The IUPAC name of N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide (CID 159330945) is N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide is O=C1CCC(NC(=O)c2ccc(N3CCNCC3)cc2)C(=O)C1.
What is the InChIKey of N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide?
The InChIKey is VVEZPNUXPKZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-14-5-6-15(16(22)11-14)19-17(23)12-1-3-13(4-2-12)20-9-7-18-8-10-20/h1-4,15,18H,5-11H2,(H,19,23).
What are the key properties of N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide?
N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide has a molecular weight of 315.37 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxocyclohexyl)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 159330945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).