[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid

C23H27N3O10 — CID 17367999

About [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid

[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (PubChem CID 17367999) has the molecular formula C23H27N3O10 and a molecular weight of 505.48 g/mol. Its IUPAC name is [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

• Compound Name: [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
• PubChem CID: 17367999
• Molecular Formula: C23H27N3O10
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.17
• IUPAC Name: [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
• SMILES: COc1cc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C21H25N3O6.C2H2O4/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-10-8-22(9-11-23)14-15-6-4-5-7-17(15)24(26)27;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: JYVSRDNIXCCYQN-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 168.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?

The IUPAC name of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (CID 17367999) is [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.

What is the SMILES notation for [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?

The canonical SMILES for [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is COc1cc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1OC.O=C(O)C(=O)O.

What is the InChIKey of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?

The InChIKey is JYVSRDNIXCCYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6.C2H2O4/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-10-8-22(9-11-23)14-15-6-4-5-7-17(15)24(26)27;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?

[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid has a molecular weight of 505.48 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 17367999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).