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

C29H27N3O5 — CID 126262945

IUPACN-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(C)c(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2)c1
InChIInChI=1S/C29H27N3O5/c1-17-8-9-19(3)25(12-17)30-26(33)16-37-23-7-5-6-21(14-23)15-24-27(34)31-29(36)32(28(24)35)22-11-10-18(2)20(4)13-22/h5-15H,16H2,1-4H3,(H,30,33)(H,31,34,36)/b24-15-
InChIKeyPXUYPVWERNBKPJ-IWIPYMOSSA-N
MW497.55 g/mol
LogP4.60
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126262945) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126262945
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(C)c(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2)c1
InChIInChI=1S/C29H27N3O5/c1-17-8-9-19(3)25(12-17)30-26(33)16-37-23-7-5-6-21(14-23)15-24-27(34)31-29(36)32(28(24)35)22-11-10-18(2)20(4)13-22/h5-15H,16H2,1-4H3,(H,30,33)(H,31,34,36)/b24-15-
InChIKeyPXUYPVWERNBKPJ-IWIPYMOSSA-N
XLogP4.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.60
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-(2,4-dimethylphenyl)acetamide
CID 126273980
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126374371
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126276176
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
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-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126267998
2-[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126226138
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126259809
2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126274212
N-(2,5-dimethylphenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126269696
N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126278222

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 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) is N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(C)c(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is PXUYPVWERNBKPJ-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-17-8-9-19(3)25(12-17)30-26(33)16-37-23-7-5-6-21(14-23)15-24-27(34)31-29(36)32(28(24)35)22-11-10-18(2)20(4)13-22/h5-15H,16H2,1-4H3,(H,30,33)(H,31,34,36)/b24-15-.
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 497.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126262945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).