N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide

C20H22N4O5 — CID 55742947

IUPACN-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22N4O5/c25-19(15-29-18-7-2-1-3-8-18)21-14-20(26)23-11-9-22(10-12-23)16-5-4-6-17(13-16)24(27)28/h1-8,13H,9-12,14-15H2,(H,21,25)
InChIKeyZTXNAPZIWIUPEU-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.44
Rot. Bonds7

About N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide

N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide (PubChem CID 55742947) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
PubChem CID55742947
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22N4O5/c25-19(15-29-18-7-2-1-3-8-18)21-14-20(26)23-11-9-22(10-12-23)16-5-4-6-17(13-16)24(27)28/h1-8,13H,9-12,14-15H2,(H,21,25)
InChIKeyZTXNAPZIWIUPEU-UHFFFAOYSA-N
XLogP1.44
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
N-(3-nitrophenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 7965634
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 7661767
N-(2-oxo-2-piperazin-1-ylethyl)-2-phenoxyacetamide
CID 28708779
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 7494425
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-phenoxyacetamide
CID 7779440
N-(2-oxo-2-piperazin-1-ylethyl)-2-phenoxyacetamide;hydrochloride
CID 119402544
7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55742541
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
N-[2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 26681882

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide?
The IUPAC name of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide (CID 55742947) is N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide?
The canonical SMILES for N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide?
The InChIKey is ZTXNAPZIWIUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c25-19(15-29-18-7-2-1-3-8-18)21-14-20(26)23-11-9-22(10-12-23)16-5-4-6-17(13-16)24(27)28/h1-8,13H,9-12,14-15H2,(H,21,25).
What are the key properties of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide?
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide has a molecular weight of 398.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide is sourced from PubChem (CID 55742947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).