2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide

C14H17BrN4O4 — CID 4209482

IUPAC2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H17BrN4O4/c1-10(20)18-6-4-17(5-7-18)9-14(21)16-13-3-2-11(19(22)23)8-12(13)15/h2-3,8H,4-7,9H2,1H3,(H,16,21)
InChIKeyQNUFVMLWWBQRBW-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.46
Rot. Bonds4

About 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide

2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide (PubChem CID 4209482) has the molecular formula C14H17BrN4O4 and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
PubChem CID4209482
Molecular FormulaC14H17BrN4O4
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H17BrN4O4/c1-10(20)18-6-4-17(5-7-18)9-14(21)16-13-3-2-11(19(22)23)8-12(13)15/h2-3,8H,4-7,9H2,1H3,(H,16,21)
InChIKeyQNUFVMLWWBQRBW-UHFFFAOYSA-N
XLogP1.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide (CID 4209482) is 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide is CC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
The InChIKey is QNUFVMLWWBQRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O4/c1-10(20)18-6-4-17(5-7-18)9-14(21)16-13-3-2-11(19(22)23)8-12(13)15/h2-3,8H,4-7,9H2,1H3,(H,16,21).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide has a molecular weight of 385.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 4209482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).