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

C30H27BrClN3O6 — CID 126264289

IUPAC2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C30H27BrClN3O6/c1-5-40-25-13-19(12-22(31)27(25)41-15-26(36)33-24-9-6-16(2)10-18(24)4)11-21-28(37)34-30(39)35(29(21)38)20-8-7-17(3)23(32)14-20/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b21-11+
InChIKeyRLHJPVJJJZJZST-SRZZPIQSSA-N
MW640.92 g/mol
LogP6.11
Rot. Bonds8

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

2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126264289) has the molecular formula C30H27BrClN3O6 and a molecular weight of 640.92 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID126264289
Molecular FormulaC30H27BrClN3O6
Molecular Weight640.92 g/mol
Exact Mass639.08
IUPAC Name2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C30H27BrClN3O6/c1-5-40-25-13-19(12-22(31)27(25)41-15-26(36)33-24-9-6-16(2)10-18(24)4)11-21-28(37)34-30(39)35(29(21)38)20-8-7-17(3)23(32)14-20/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b21-11+
InChIKeyRLHJPVJJJZJZST-SRZZPIQSSA-N
XLogP6.11
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 56.11
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'}

Analyze 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide 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-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126274842
2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126276032
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide
CID 126270289
2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126270102
2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126256594
2-[2-bromo-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126254863
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126278773
2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126260327
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126273980
2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126263802
2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126255596
2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126275364

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126264289) is 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is RLHJPVJJJZJZST-SRZZPIQSSA-N. The full InChI is InChI=1S/C30H27BrClN3O6/c1-5-40-25-13-19(12-22(31)27(25)41-15-26(36)33-24-9-6-16(2)10-18(24)4)11-21-28(37)34-30(39)35(29(21)38)20-8-7-17(3)23(32)14-20/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b21-11+.
What are the key properties of 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 640.92 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126264289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).