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

C29H27N3O7 — CID 126276537

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

N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126276537) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126276537
• Molecular Formula: C29H27N3O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cccc(C)c4C)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H27N3O7/c1-17-6-5-7-23(18(17)2)30-26(33)16-39-24-13-8-19(15-25(24)38-4)14-22-27(34)31-29(36)32(28(22)35)20-9-11-21(37-3)12-10-20/h5-15H,16H2,1-4H3,(H,30,33)(H,31,34,36)/b22-14+
• InChIKey: DZMQMYIMLQSKDM-HYARGMPZSA-N
• XLogP: 4.00
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.00
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'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126276537) is N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cccc(C)c4C)c(OC)c3)C2=O)cc1.

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

The InChIKey is DZMQMYIMLQSKDM-HYARGMPZSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-17-6-5-7-23(18(17)2)30-26(33)16-39-24-13-8-19(15-25(24)38-4)14-22-27(34)31-29(36)32(28(22)35)20-9-11-21(37-3)12-10-20/h5-15H,16H2,1-4H3,(H,30,33)(H,31,34,36)/b22-14+.

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

N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 529.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126276537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).