2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

C20H21N3O5 — CID 1072097

IUPAC2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H21N3O5/c1-15-3-2-4-18(13-15)28-14-19(24)21-9-11-22(12-10-21)20(25)16-5-7-17(8-6-16)23(26)27/h2-8,13H,9-12,14H2,1H3
InChIKeyGEKLRSNVGOMLRF-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.27
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 1072097) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
PubChem CID1072097
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H21N3O5/c1-15-3-2-4-18(13-15)28-14-19(24)21-9-11-22(12-10-21)20(25)16-5-7-17(8-6-16)23(26)27/h2-8,13H,9-12,14H2,1H3
InChIKeyGEKLRSNVGOMLRF-UHFFFAOYSA-N
XLogP2.27
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.27
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-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)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

4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (CID 1072097) is 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is GEKLRSNVGOMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-15-3-2-4-18(13-15)28-14-19(24)21-9-11-22(12-10-21)20(25)16-5-7-17(8-6-16)23(26)27/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 383.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1072097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).