2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide

C19H21ClN4O3 — CID 8591338

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(Cl)cc1N1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21ClN4O3/c1-14-5-6-15(20)11-18(14)23-9-7-22(8-10-23)13-19(25)21-16-3-2-4-17(12-16)24(26)27/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
InChIKeyFTTDMCNJHBHNCQ-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 8591338) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
PubChem CID8591338
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(Cl)cc1N1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21ClN4O3/c1-14-5-6-15(20)11-18(14)23-9-7-22(8-10-23)13-19(25)21-16-3-2-4-17(12-16)24(26)27/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
InChIKeyFTTDMCNJHBHNCQ-UHFFFAOYSA-N
XLogP3.32
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.32
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'}

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Related Compounds

2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 22199281
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8591260
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8591268
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide
CID 6467861

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide (CID 8591338) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide is Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is FTTDMCNJHBHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-14-5-6-15(20)11-18(14)23-9-7-22(8-10-23)13-19(25)21-16-3-2-4-17(12-16)24(26)27/h2-6,11-12H,7-10,13H2,1H3,(H,21,25).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 388.86 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 8591338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).