1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione

C20H21ClN4O3 — CID 175511858

IUPAC1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2nc(Cc3ccccc3)n(Cl)c2C(C)C)C1=O
InChIInChI=1S/C20H21ClN4O3/c1-12(2)19-15(10-16-20(28)24(13(3)26)11-18(27)23-16)22-17(25(19)21)9-14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,23,27)
InChIKeyPEPJKRDPYQOAKJ-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.44
Rot. Bonds4

About 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione

1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 175511858) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID175511858
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2nc(Cc3ccccc3)n(Cl)c2C(C)C)C1=O
InChIInChI=1S/C20H21ClN4O3/c1-12(2)19-15(10-16-20(28)24(13(3)26)11-18(27)23-16)22-17(25(19)21)9-14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,23,27)
InChIKeyPEPJKRDPYQOAKJ-UHFFFAOYSA-N
XLogP2.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyl-3-[(2-benzyl-1-fluoro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511877
1-acetyl-3-[(5-phenyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
CID 175526384
1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 175526366
(3E)-1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 67627241
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 54072145
(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
CID 177495079
(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 22055224
4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 167152837
1-acetyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazine-2,5-dione
CID 175526373
(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione
CID 15914220
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
CID 5392142
(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 21308867

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione (CID 175511858) is 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)NC(=Cc2nc(Cc3ccccc3)n(Cl)c2C(C)C)C1=O.
What is the InChIKey of 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is PEPJKRDPYQOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12(2)19-15(10-16-20(28)24(13(3)26)11-18(27)23-16)22-17(25(19)21)9-14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,23,27).
What are the key properties of 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione?
1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 400.87 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175511858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).