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

C21H18BrN3O5 — CID 126266401

IUPAC2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1C
InChIInChI=1S/C21H18BrN3O5/c1-11-4-3-5-16(12(11)2)23-18(26)10-30-17-7-6-13(9-15(17)22)8-14-19(27)24-21(29)25-20(14)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyNBIKYJLJRGXUBG-UHFFFAOYSA-N
MW472.30 g/mol
LogP2.83
Rot. Bonds5

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

2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126266401) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
PubChem CID126266401
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1C
InChIInChI=1S/C21H18BrN3O5/c1-11-4-3-5-16(12(11)2)23-18(26)10-30-17-7-6-13(9-15(17)22)8-14-19(27)24-21(29)25-20(14)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyNBIKYJLJRGXUBG-UHFFFAOYSA-N
XLogP2.83
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 52.83
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

N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126266811
2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126277369
N-(2-chlorophenyl)-2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126278908
2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126271847
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126260821
2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268989
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
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126259940
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126259228
2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126387319
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739
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 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126266401) is 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1C.
What is the InChIKey of 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is NBIKYJLJRGXUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-11-4-3-5-16(12(11)2)23-18(26)10-30-17-7-6-13(9-15(17)22)8-14-19(27)24-21(29)25-20(14)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29).
What are the key properties of 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 472.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126266401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).