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

C20H16BrN3O5 — CID 126056580

IUPAC2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c1
InChIInChI=1S/C20H16BrN3O5/c1-11-3-2-4-14(7-11)22-17(25)10-29-16-6-5-13(21)8-12(16)9-15-18(26)23-20(28)24-19(15)27/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,26,27,28)
InChIKeyZRFWZPVWPWEVAA-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.52
Rot. Bonds5

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126056580) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126056580
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC Name2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c1
InChIInChI=1S/C20H16BrN3O5/c1-11-3-2-4-14(7-11)22-17(25)10-29-16-6-5-13(21)8-12(16)9-15-18(26)23-20(28)24-19(15)27/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,26,27,28)
InChIKeyZRFWZPVWPWEVAA-UHFFFAOYSA-N
XLogP2.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126265932
2-[4-bromo-2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126268236
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
2-[4-bromo-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126050192
2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126276605
2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168599332
2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4552914
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
N-(3-bromophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876443
2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126066597
2-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 1312225

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126056580) is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c1.
What is the InChIKey of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is ZRFWZPVWPWEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c1-11-3-2-4-14(7-11)22-17(25)10-29-16-6-5-13(21)8-12(16)9-15-18(26)23-20(28)24-19(15)27/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,26,27,28).
What are the key properties of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 458.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126056580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).