2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C18H20N4O4 — CID 24680632

IUPAC2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O4/c1-14-5-6-16(15(12-14)22(24)25)26-13-18(23)21-10-8-20(9-11-21)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3
InChIKeyJNXOBVWMRQQCGJ-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.03
Rot. Bonds5

About 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 24680632) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID24680632
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O4/c1-14-5-6-16(15(12-14)22(24)25)26-13-18(23)21-10-8-20(9-11-21)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3
InChIKeyJNXOBVWMRQQCGJ-UHFFFAOYSA-N
XLogP2.03
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
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-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8538733
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1300877
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
2-(2-nitrophenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741428

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 24680632) is 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JNXOBVWMRQQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-14-5-6-16(15(12-14)22(24)25)26-13-18(23)21-10-8-20(9-11-21)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 356.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 24680632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).