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

C32H33N3O7 — CID 126264027

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

N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126264027) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126264027
• Molecular Formula: C32H33N3O7
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cccc(C)c4C)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C32H33N3O7/c1-5-16-41-27-15-12-23(18-28(27)40-6-2)35-31(38)25(30(37)34-32(35)39)17-22-10-13-24(14-11-22)42-19-29(36)33-26-9-7-8-20(3)21(26)4/h7-15,17-18H,5-6,16,19H2,1-4H3,(H,33,36)(H,34,37,39)/b25-17+
• InChIKey: QWROYMDUPMXMKZ-KOEQRZSOSA-N
• XLogP: 5.17
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.17
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-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126264027) is N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cccc(C)c4C)cc3)C2=O)cc1OCC.

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

The InChIKey is QWROYMDUPMXMKZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C32H33N3O7/c1-5-16-41-27-15-12-23(18-28(27)40-6-2)35-31(38)25(30(37)34-32(35)39)17-22-10-13-24(14-11-22)42-19-29(36)33-26-9-7-8-20(3)21(26)4/h7-15,17-18H,5-6,16,19H2,1-4H3,(H,33,36)(H,34,37,39)/b25-17+.

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

N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 571.63 g/mol, XLogP of 5.17, 11 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-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).