2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C21H18BrN3O6 — CID 1290359

IUPAC2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H18BrN3O6/c1-2-30-16-10-12(8-14-19(27)24-21(29)25-20(14)28)9-15(22)18(16)31-11-17(26)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyULPOZSVRKMNEKA-UHFFFAOYSA-N
MW488.29 g/mol
LogP2.61
Rot. Bonds7

About 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 1290359) has the molecular formula C21H18BrN3O6 and a molecular weight of 488.29 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID1290359
Molecular FormulaC21H18BrN3O6
Molecular Weight488.29 g/mol
Exact Mass487.04
IUPAC Name2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H18BrN3O6/c1-2-30-16-10-12(8-14-19(27)24-21(29)25-20(14)28)9-15(22)18(16)31-11-17(26)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyULPOZSVRKMNEKA-UHFFFAOYSA-N
XLogP2.61
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
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'}

Analyze 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126056242
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126012123
2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126264230
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126056600
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599410
5-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3875794
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 168599419
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126260821
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3942584
2-[2-bromo-6-ethoxy-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126233294

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 1290359) is 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is ULPOZSVRKMNEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O6/c1-2-30-16-10-12(8-14-19(27)24-21(29)25-20(14)28)9-15(22)18(16)31-11-17(26)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,24,25,27,28,29).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 488.29 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 1290359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).