N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide

C26H25N3O5 — CID 21092894

About N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide

N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 21092894) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 21092894
• Molecular Formula: C26H25N3O5
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccc([N+](=O)[O-])cc3)CC2C)cc1
• InChI: InChI=1S/C26H25N3O5/c1-17-16-25(28(18(2)30)20-10-12-21(13-11-20)29(32)33)23-6-4-5-7-24(23)27(17)26(31)19-8-14-22(34-3)15-9-19/h4-15,17,25H,16H2,1-3H3
• InChIKey: REJXUUGASNYVFA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 92.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide (CID 21092894) is N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide is COc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccc([N+](=O)[O-])cc3)CC2C)cc1.

What is the InChIKey of N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is REJXUUGASNYVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-17-16-25(28(18(2)30)20-10-12-21(13-11-20)29(32)33)23-6-4-5-7-24(23)27(17)26(31)19-8-14-22(34-3)15-9-19/h4-15,17,25H,16H2,1-3H3.

What are the key properties of N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide?

N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 459.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 21092894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).