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

C25H19N3O5 — CID 126061941

IUPACN-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccccc1
InChIInChI=1S/C25H19N3O5/c29-22(26-18-7-3-1-4-8-18)16-33-20-13-11-17(12-14-20)15-21-23(30)27-25(32)28(24(21)31)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,29)(H,27,30,32)/b21-15+
InChIKeyJCPNYBBZTXPFLF-RCCKNPSSSA-N
MW441.44 g/mol
LogP3.37
Rot. Bonds6

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

N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126061941) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID126061941
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC NameN-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccccc1
InChIInChI=1S/C25H19N3O5/c29-22(26-18-7-3-1-4-8-18)16-33-20-13-11-17(12-14-20)15-21-23(30)27-25(32)28(24(21)31)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,29)(H,27,30,32)/b21-15+
InChIKeyJCPNYBBZTXPFLF-RCCKNPSSSA-N
XLogP3.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.37
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-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 2925783
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740
N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 3651383
2-[3-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 121238145
2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 2178747
2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3380857
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520
3-[5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3909070
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126234185
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126267182

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126061941) is N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is JCPNYBBZTXPFLF-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-22(26-18-7-3-1-4-8-18)16-33-20-13-11-17(12-14-20)15-21-23(30)27-25(32)28(24(21)31)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,29)(H,27,30,32)/b21-15+.
What are the key properties of N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 441.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126061941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).