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

C21H17Cl2N3O5 — CID 126275692

IUPAC2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1C
InChIInChI=1S/C21H17Cl2N3O5/c1-10-3-4-13(5-11(10)2)24-17(27)9-31-18-15(22)7-12(8-16(18)23)6-14-19(28)25-21(30)26-20(14)29/h3-8H,9H2,1-2H3,(H,24,27)(H2,25,26,28,29,30)
InChIKeyKACLEIUDCGAODK-UHFFFAOYSA-N
MW462.29 g/mol
LogP3.38
Rot. Bonds5

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

2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126275692) has the molecular formula C21H17Cl2N3O5 and a molecular weight of 462.29 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
PubChem CID126275692
Molecular FormulaC21H17Cl2N3O5
Molecular Weight462.29 g/mol
Exact Mass461.05
IUPAC Name2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1C
InChIInChI=1S/C21H17Cl2N3O5/c1-10-3-4-13(5-11(10)2)24-17(27)9-31-18-15(22)7-12(8-16(18)23)6-14-19(28)25-21(30)26-20(14)29/h3-8H,9H2,1-2H3,(H,24,27)(H2,25,26,28,29,30)
InChIKeyKACLEIUDCGAODK-UHFFFAOYSA-N
XLogP3.38
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.38
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-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126279089
2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126276605
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739
2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126260834
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126056242
N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126274400
2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126260679
N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126268545
2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126265619
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126272317
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230006
N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126257619

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126275692) is 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1C.
What is the InChIKey of 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is KACLEIUDCGAODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5/c1-10-3-4-13(5-11(10)2)24-17(27)9-31-18-15(22)7-12(8-16(18)23)6-14-19(28)25-21(30)26-20(14)29/h3-8H,9H2,1-2H3,(H,24,27)(H2,25,26,28,29,30).
What are the key properties of 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 462.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126275692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).