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

C29H27N3O6 — CID 3556991

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

N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (PubChem CID 3556991) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
• PubChem CID: 3556991
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
• SMILES: CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1
• InChI: InChI=1S/C29H27N3O6/c1-4-19-5-10-23(11-6-19)32-28(35)25(27(34)31-29(32)36)16-20-7-14-26(37-3)21(15-20)17-38-24-12-8-22(9-13-24)30-18(2)33/h5-16H,4,17H2,1-3H3,(H,30,33)(H,31,34,36)
• InChIKey: GEQIABABJRUIKF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?

The IUPAC name of N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (CID 3556991) is N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1.

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

The InChIKey is GEQIABABJRUIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-4-19-5-10-23(11-6-19)32-28(35)25(27(34)31-29(32)36)16-20-7-14-26(37-3)21(15-20)17-38-24-12-8-22(9-13-24)30-18(2)33/h5-16H,4,17H2,1-3H3,(H,30,33)(H,31,34,36).

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

N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide has a molecular weight of 513.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 3556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).