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

C28H25N3O6 — CID 126270878

IUPACN-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H25N3O6/c1-17-9-11-22(18(2)13-17)29-25(32)16-37-23-12-10-19(15-24(23)36-3)14-21-26(33)30-28(35)31(27(21)34)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b21-14-
InChIKeyPMFXUSABNDPELT-STZFKDTASA-N
MW499.52 g/mol
LogP4.00
Rot. Bonds7

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

N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126270878) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID126270878
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H25N3O6/c1-17-9-11-22(18(2)13-17)29-25(32)16-37-23-12-10-19(15-24(23)36-3)14-21-26(33)30-28(35)31(27(21)34)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b21-14-
InChIKeyPMFXUSABNDPELT-STZFKDTASA-N
XLogP4.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126271906
N-(2,5-dimethylphenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126269696
2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126267972
N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126278222
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126060369
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126259809
2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126274212
N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126272033
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
N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126278313
N-(2-methoxyphenyl)-2-[2-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126374798
N-(2,3-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126259096

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126270878) is N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is PMFXUSABNDPELT-STZFKDTASA-N. The full InChI is InChI=1S/C28H25N3O6/c1-17-9-11-22(18(2)13-17)29-25(32)16-37-23-12-10-19(15-24(23)36-3)14-21-26(33)30-28(35)31(27(21)34)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b21-14-.
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 499.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).