2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C17H18N4O4 — CID 30834037

IUPAC2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H18N4O4/c22-17(13-25-15-5-3-4-14(12-15)21(23)24)20-10-8-19(9-11-20)16-6-1-2-7-18-16/h1-7,12H,8-11,13H2
InChIKeyAMYFOQKSEKYXCM-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.72
Rot. Bonds5

About 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 30834037) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID30834037
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H18N4O4/c22-17(13-25-15-5-3-4-14(12-15)21(23)24)20-10-8-19(9-11-20)16-6-1-2-7-18-16/h1-7,12H,8-11,13H2
InChIKeyAMYFOQKSEKYXCM-UHFFFAOYSA-N
XLogP1.72
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.72
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

3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 35702782
3-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 30834037) is 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AMYFOQKSEKYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-17(13-25-15-5-3-4-14(12-15)21(23)24)20-10-8-19(9-11-20)16-6-1-2-7-18-16/h1-7,12H,8-11,13H2.
What are the key properties of 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 342.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 30834037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).