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

C19H21N3O4 — CID 9372643

IUPAC1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H21N3O4/c1-26-18-4-2-3-17(14-18)20-9-11-21(12-10-20)19(23)13-15-5-7-16(8-6-15)22(24)25/h2-8,14H,9-13H2,1H3
InChIKeyHNDINCASIIIMGC-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.49
Rot. Bonds5

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

1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 9372643) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID9372643
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H21N3O4/c1-26-18-4-2-3-17(14-18)20-9-11-21(12-10-20)19(23)13-15-5-7-16(8-6-15)22(24)25/h2-8,14H,9-13H2,1H3
InChIKeyHNDINCASIIIMGC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (CID 9372643) is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is COc1cccc(N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is HNDINCASIIIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-18-4-2-3-17(14-18)20-9-11-21(12-10-20)19(23)13-15-5-7-16(8-6-15)22(24)25/h2-8,14H,9-13H2,1H3.
What are the key properties of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)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 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 9372643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).