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

C20H23N3O3 — CID 1344401

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H23N3O3/c1-15-6-5-9-18(16(15)2)21-10-12-22(13-11-21)20(24)14-17-7-3-4-8-19(17)23(25)26/h3-9H,10-14H2,1-2H3
InChIKeyHTWNKPRKXXFLEF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.10
Rot. Bonds4

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 1344401) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID1344401
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H23N3O3/c1-15-6-5-9-18(16(15)2)21-10-12-22(13-11-21)20(24)14-17-7-3-4-8-19(17)23(25)26/h3-9H,10-14H2,1-2H3
InChIKeyHTWNKPRKXXFLEF-UHFFFAOYSA-N
XLogP3.10
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 1344401) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is Cc1cccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is HTWNKPRKXXFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-6-5-9-18(16(15)2)21-10-12-22(13-11-21)20(24)14-17-7-3-4-8-19(17)23(25)26/h3-9H,10-14H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 353.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 1344401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).