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

C28H25N3O5 — CID 126374371

IUPACN-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)c1
InChIInChI=1S/C28H25N3O5/c1-17-6-4-8-22(12-17)31-27(34)24(26(33)30-28(31)35)15-20-7-5-9-23(14-20)36-16-25(32)29-21-11-10-18(2)19(3)13-21/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b24-15+
InChIKeyFOPPLHZYJVKXAX-BUVRLJJBSA-N
MW483.52 g/mol
LogP4.30
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126374371) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126374371
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC NameN-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)c1
InChIInChI=1S/C28H25N3O5/c1-17-6-4-8-22(12-17)31-27(34)24(26(33)30-28(31)35)15-20-7-5-9-23(14-20)36-16-25(32)29-21-11-10-18(2)19(3)13-21/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b24-15+
InChIKeyFOPPLHZYJVKXAX-BUVRLJJBSA-N
XLogP4.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
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-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126263114
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126265917
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126382790
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126387509
N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126262945
2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126380639
N-(3-methylphenyl)-2-[3-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126259643
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126391876
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126234185
2-[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126226138
N-(4-methylphenyl)-2-[3-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126232312
N-(3,4-dimethylphenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126253578

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126374371) is N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is FOPPLHZYJVKXAX-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-17-6-4-8-22(12-17)31-27(34)24(26(33)30-28(31)35)15-20-7-5-9-23(14-20)36-16-25(32)29-21-11-10-18(2)19(3)13-21/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)/b24-15+.
What are the key properties of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 483.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126374371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).