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

C27H27N3O7 — CID 17366338

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

1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (PubChem CID 17366338) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.

Molecular Properties

• Compound Name: 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
• PubChem CID: 17366338
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
• SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H25N3O3.C2H2O4/c29-25(24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)27-16-14-26(15-17-27)19-20-8-7-13-23(18-20)28(30)31;3-1(4)2(5)6/h1-13,18,24H,14-17,19H2;(H,3,4)(H,5,6)
• InChIKey: UGEGQVUWZGSVDG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 141.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?

The IUPAC name of 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (CID 17366338) is 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.

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

The canonical SMILES for 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O.

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

The InChIKey is UGEGQVUWZGSVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.C2H2O4/c29-25(24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)27-16-14-26(15-17-27)19-20-8-7-13-23(18-20)28(30)31;3-1(4)2(5)6/h1-13,18,24H,14-17,19H2;(H,3,4)(H,5,6).

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

1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid has a molecular weight of 505.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is sourced from PubChem (CID 17366338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).