2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide

C21H24N4O4 — CID 16959731

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H24N4O4/c1-15-3-8-19(20(13-15)25(28)29)22-21(27)14-23-9-11-24(12-10-23)18-6-4-17(5-7-18)16(2)26/h3-8,13H,9-12,14H2,1-2H3,(H,22,27)
InChIKeyAKYNPQYKUQPYQX-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 16959731) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID16959731
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H24N4O4/c1-15-3-8-19(20(13-15)25(28)29)22-21(27)14-23-9-11-24(12-10-23)18-6-4-17(5-7-18)16(2)26/h3-8,13H,9-12,14H2,1-2H3,(H,22,27)
InChIKeyAKYNPQYKUQPYQX-UHFFFAOYSA-N
XLogP2.87
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 29325726
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
N-(2-bromo-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 5038934
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 55355582
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 8591691
N-(2-fluoro-4-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8691168
N-(4-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 1448514
N-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-2-morpholin-4-ylacetamide
CID 2887867
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2656218
N-(2-chloro-4-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688693
N-(2-cyano-4-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 29325723

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 16959731) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide is CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is AKYNPQYKUQPYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15-3-8-19(20(13-15)25(28)29)22-21(27)14-23-9-11-24(12-10-23)18-6-4-17(5-7-18)16(2)26/h3-8,13H,9-12,14H2,1-2H3,(H,22,27).
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 396.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 16959731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).