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

C19H21N3O4 — CID 4878382

IUPAC2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O4/c1-26-16-6-4-5-15(13-16)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
InChIKeyZAGGCEVUVAOPLR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.49
Rot. Bonds5

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

2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 4878382) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID4878382
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O4/c1-26-16-6-4-5-15(13-16)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
InChIKeyZAGGCEVUVAOPLR-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 133328889
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55852396
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 4878382) is 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is ZAGGCEVUVAOPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-16-6-4-5-15(13-16)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-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 355.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4878382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).