N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide

C26H23N3O4 — CID 1417860

About N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide

N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide (PubChem CID 1417860) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide
• PubChem CID: 1417860
• Molecular Formula: C26H23N3O4
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.17
• IUPAC Name: N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide
• SMILES: Cc1ccc(C)c(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H23N3O4/c1-16-8-10-23-20(11-16)13-21(25(30)27-23)15-28(24-12-17(2)7-9-18(24)3)26(31)19-5-4-6-22(14-19)29(32)33/h4-14H,15H2,1-3H3,(H,27,30)
• InChIKey: VGTWJQFHRPVPLM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 96.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide?

The IUPAC name of N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide (CID 1417860) is N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide is Cc1ccc(C)c(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide?

The InChIKey is VGTWJQFHRPVPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-8-10-23-20(11-16)13-21(25(30)27-23)15-28(24-12-17(2)7-9-18(24)3)26(31)19-5-4-6-22(14-19)29(32)33/h4-14H,15H2,1-3H3,(H,27,30).

What are the key properties of N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide?

N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 441.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 1417860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).