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

C19H21N3O4 — CID 27825511

IUPAC2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O4/c1-15-5-4-6-16(13-15)26-14-19(23)21-11-9-20(10-12-21)17-7-2-3-8-18(17)22(24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyQLCUDQZECTTWHK-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.63
Rot. Bonds5

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

2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 27825511) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID27825511
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O4/c1-15-5-4-6-16(13-15)26-14-19(23)21-11-9-20(10-12-21)17-7-2-3-8-18(17)22(24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyQLCUDQZECTTWHK-UHFFFAOYSA-N
XLogP2.63
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.63
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'}

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Related Compounds

4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 1072097
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
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-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 27825511) is 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is QLCUDQZECTTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-15-5-4-6-16(13-15)26-14-19(23)21-11-9-20(10-12-21)17-7-2-3-8-18(17)22(24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 355.39 g/mol, XLogP of 2.63, 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-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27825511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).