2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

C20H23N3O4 — CID 55742604

IUPAC2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H23N3O4/c1-15-6-7-16(2)19(12-15)27-14-20(24)22-10-8-21(9-11-22)17-4-3-5-18(13-17)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeySJJBULFIOAGMCJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.94
Rot. Bonds5

About 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55742604) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55742604
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H23N3O4/c1-15-6-7-16(2)19(12-15)27-14-20(24)22-10-8-21(9-11-22)17-4-3-5-18(13-17)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeySJJBULFIOAGMCJ-UHFFFAOYSA-N
XLogP2.94
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone 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

2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46464795
7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55742541
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 38573516
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (CID 55742604) is 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is SJJBULFIOAGMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15-6-7-16(2)19(12-15)27-14-20(24)22-10-8-21(9-11-22)17-4-3-5-18(13-17)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 369.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55742604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).