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

C28H25N3O5 — CID 126234185

IUPAC2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)cc1
InChIInChI=1S/C28H25N3O5/c1-17-4-9-21(10-5-17)29-25(32)16-36-23-12-7-20(8-13-23)15-24-26(33)30-28(35)31(27(24)34)22-11-6-18(2)19(3)14-22/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b24-15+
InChIKeyYUUJBLKKPHNJFN-BUVRLJJBSA-N
MW483.52 g/mol
LogP4.30
Rot. Bonds6

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

2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126234185) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126234185
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)cc1
InChIInChI=1S/C28H25N3O5/c1-17-4-9-21(10-5-17)29-25(32)16-36-23-12-7-20(8-13-23)15-24-26(33)30-28(35)31(27(24)34)22-11-6-18(2)19(3)14-22/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b24-15+
InChIKeyYUUJBLKKPHNJFN-BUVRLJJBSA-N
XLogP4.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051463
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740
2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126225810
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126367497
2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126231636
N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126273708
N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126253578
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126263114
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126374371
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126061941
2-[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126226138
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126060369

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126234185) is 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YUUJBLKKPHNJFN-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-17-4-9-21(10-5-17)29-25(32)16-36-23-12-7-20(8-13-23)15-24-26(33)30-28(35)31(27(24)34)22-11-6-18(2)19(3)14-22/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b24-15+.
What are the key properties of 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 483.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126234185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).