1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid

C24H31N3O10 — CID 126476430

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 126476430) has the molecular formula C24H31N3O10 and a molecular weight of 521.52 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

• Compound Name: 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
• PubChem CID: 126476430
• Molecular Formula: C24H31N3O10
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
• SMILES: COc1cc(CN2CCN(Cc3cccc(OC)c3OC)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C22H29N3O6.C2H2O4/c1-28-19-7-5-6-16(22(19)31-4)14-23-8-10-24(11-9-23)15-17-12-20(29-2)21(30-3)13-18(17)25(26)27;3-1(4)2(5)6/h5-7,12-13H,8-11,14-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: SPEGCIDMTKAMLL-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 161.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?

The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid (CID 126476430) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid.

What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?

The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(CN2CCN(Cc3cccc(OC)c3OC)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O.

What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?

The InChIKey is SPEGCIDMTKAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6.C2H2O4/c1-28-19-7-5-6-16(22(19)31-4)14-23-8-10-24(11-9-23)15-17-12-20(29-2)21(30-3)13-18(17)25(26)27;3-1(4)2(5)6/h5-7,12-13H,8-11,14-15H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 521.52 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 126476430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).