2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C22H20ClN3O7 — CID 3942584

IUPAC2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C22H20ClN3O7/c1-3-32-17-10-12(8-13-20(28)25-22(30)26-21(13)29)9-14(23)19(17)33-11-18(27)24-15-6-4-5-7-16(15)31-2/h4-10H,3,11H2,1-2H3,(H,24,27)(H2,25,26,28,29,30)
InChIKeyZUGVQXPVWSGRJW-UHFFFAOYSA-N
MW473.87 g/mol
LogP2.51
Rot. Bonds8

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

2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 3942584) has the molecular formula C22H20ClN3O7 and a molecular weight of 473.87 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID3942584
Molecular FormulaC22H20ClN3O7
Molecular Weight473.87 g/mol
Exact Mass473.10
IUPAC Name2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C22H20ClN3O7/c1-3-32-17-10-12(8-13-20(28)25-22(30)26-21(13)29)9-14(23)19(17)33-11-18(27)24-15-6-4-5-7-16(15)31-2/h4-10H,3,11H2,1-2H3,(H,24,27)(H2,25,26,28,29,30)
InChIKeyZUGVQXPVWSGRJW-UHFFFAOYSA-N
XLogP2.51
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-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-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126056242
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 3960065
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 28913373
2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126268768
2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126380040
N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126266811
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-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126274487
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126012123
2-[2-chloro-6-ethoxy-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126393559

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 3942584) is 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ZUGVQXPVWSGRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O7/c1-3-32-17-10-12(8-13-20(28)25-22(30)26-21(13)29)9-14(23)19(17)33-11-18(27)24-15-6-4-5-7-16(15)31-2/h4-10H,3,11H2,1-2H3,(H,24,27)(H2,25,26,28,29,30).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 473.87 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3942584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).