N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide

C17H23N3O3 — CID 53135358

IUPACN-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN2CCN(C)C(=O)C2=O)cc1
InChIInChI=1S/C17H23N3O3/c1-4-12(2)18-15(21)14-7-5-13(6-8-14)11-20-10-9-19(3)16(22)17(20)23/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)
InChIKeyQLONCRRTMSFPDF-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.02
Rot. Bonds5

About N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide

N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide (PubChem CID 53135358) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
PubChem CID53135358
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN2CCN(C)C(=O)C2=O)cc1
InChIInChI=1S/C17H23N3O3/c1-4-12(2)18-15(21)14-7-5-13(6-8-14)11-20-10-9-19(3)16(22)17(20)23/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)
InChIKeyQLONCRRTMSFPDF-UHFFFAOYSA-N
XLogP1.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.02
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

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-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
N-butan-2-yl-4-(sulfanylmethyl)benzamide
CID 156809671
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 53135564
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980915

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide (CID 53135358) is N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide is CCC(C)NC(=O)c1ccc(CN2CCN(C)C(=O)C2=O)cc1.
What is the InChIKey of N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide?
The InChIKey is QLONCRRTMSFPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-12(2)18-15(21)14-7-5-13(6-8-14)11-20-10-9-19(3)16(22)17(20)23/h5-8,12H,4,9-11H2,1-3H3,(H,18,21).
What are the key properties of N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide?
N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide has a molecular weight of 317.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 53135358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).