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

C20H23N3O4 — CID 27825521

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C20H23N3O4/c1-15-7-8-17(13-16(15)2)27-14-20(24)22-11-9-21(10-12-22)18-5-3-4-6-19(18)23(25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXNSATWANNKECGY-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.94
Rot. Bonds5

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

2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 27825521) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID27825521
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C20H23N3O4/c1-15-7-8-17(13-16(15)2)27-14-20(24)22-11-9-21(10-12-22)18-5-3-4-6-19(18)23(25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXNSATWANNKECGY-UHFFFAOYSA-N
XLogP2.94
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.94
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

2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 26556011
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
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018
2-(3,4-dimethylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763865
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 27825521) is 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is XNSATWANNKECGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15-7-8-17(13-16(15)2)27-14-20(24)22-11-9-21(10-12-22)18-5-3-4-6-19(18)23(25)26/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 369.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27825521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).