4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide

C18H25N3O3 — CID 53135397

IUPAC4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CN2CCN(C(C)C)C(=O)C2=O)cc1
InChIInChI=1S/C18H25N3O3/c1-12(2)19-16(22)15-7-5-14(6-8-15)11-20-9-10-21(13(3)4)18(24)17(20)23/h5-8,12-13H,9-11H2,1-4H3,(H,19,22)
InChIKeyJVBZVVRPFILGBL-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.40
Rot. Bonds5

About 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide

4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 53135397) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
PubChem CID53135397
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CN2CCN(C(C)C)C(=O)C2=O)cc1
InChIInChI=1S/C18H25N3O3/c1-12(2)19-16(22)15-7-5-14(6-8-15)11-20-9-10-21(13(3)4)18(24)17(20)23/h5-8,12-13H,9-11H2,1-4H3,(H,19,22)
InChIKeyJVBZVVRPFILGBL-UHFFFAOYSA-N
XLogP1.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(3-methylpiperidine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135470
1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 95092844
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422
1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
CID 53135459
N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 53135445
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 53135438
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135358
1-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135457
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 53135564
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide (CID 53135397) is 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(CN2CCN(C(C)C)C(=O)C2=O)cc1.
What is the InChIKey of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is JVBZVVRPFILGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)19-16(22)15-7-5-14(6-8-15)11-20-9-10-21(13(3)4)18(24)17(20)23/h5-8,12-13H,9-11H2,1-4H3,(H,19,22).
What are the key properties of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide?
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 331.42 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53135397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).