1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone

C24H23N3O5 — CID 26023012

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23N3O5/c28-24(18-31-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)26-16-14-25(15-17-26)22-8-4-5-9-23(22)27(29)30/h1-13H,14-18H2
InChIKeyDFLUFVGJNCLMFM-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.11
Rot. Bonds7

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone (PubChem CID 26023012) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
PubChem CID26023012
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23N3O5/c28-24(18-31-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)26-16-14-25(15-17-26)22-8-4-5-9-23(22)27(29)30/h1-13H,14-18H2
InChIKeyDFLUFVGJNCLMFM-UHFFFAOYSA-N
XLogP4.11
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.11
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-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55635325
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone (CID 26023012) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone is O=C(COc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone?
The InChIKey is DFLUFVGJNCLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c28-24(18-31-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)26-16-14-25(15-17-26)22-8-4-5-9-23(22)27(29)30/h1-13H,14-18H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone has a molecular weight of 433.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone is sourced from PubChem (CID 26023012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).