N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C27H22N4O7 — CID 126253578

About N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126253578) has the molecular formula C27H22N4O7 and a molecular weight of 514.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126253578
• Molecular Formula: C27H22N4O7
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1C
• InChI: InChI=1S/C27H22N4O7/c1-16-6-9-19(12-17(16)2)28-24(32)15-38-22-10-7-18(8-11-22)13-23-25(33)29-27(35)30(26(23)34)20-4-3-5-21(14-20)31(36)37/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b23-13-
• InChIKey: BZIGXEJDHGLWRE-QRVIBDJDSA-N
• XLogP: 3.90
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126253578) is N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1C.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is BZIGXEJDHGLWRE-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H22N4O7/c1-16-6-9-19(12-17(16)2)28-24(32)15-38-22-10-7-18(8-11-22)13-23-25(33)29-27(35)30(26(23)34)20-4-3-5-21(14-20)31(36)37/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b23-13-.

What are the key properties of N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 514.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126253578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).