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

C20H16ClN3O6 — CID 126380040

IUPAC2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H16ClN3O6/c1-29-16-5-3-2-4-14(16)22-17(25)10-30-15-7-6-12(21)8-11(15)9-13-18(26)23-20(28)24-19(13)27/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,26,27,28)
InChIKeyKVXPIZYXTOMYFA-UHFFFAOYSA-N
MW429.82 g/mol
LogP2.12
Rot. Bonds6

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

2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126380040) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID126380040
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H16ClN3O6/c1-29-16-5-3-2-4-14(16)22-17(25)10-30-15-7-6-12(21)8-11(15)9-13-18(26)23-20(28)24-19(13)27/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,26,27,28)
InChIKeyKVXPIZYXTOMYFA-UHFFFAOYSA-N
XLogP2.12
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 52.12
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[4-chloro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 18808466
2-[4-chloro-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 124554760
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3942584
4-chloro-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124552187
2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126226509
2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126382880
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 3960065
N-(2-chlorophenyl)-2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126278908
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 870474
2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126386178
2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386350
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 126380040) is 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is KVXPIZYXTOMYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-29-16-5-3-2-4-14(16)22-17(25)10-30-15-7-6-12(21)8-11(15)9-13-18(26)23-20(28)24-19(13)27/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,26,27,28).
What are the key properties of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 429.82 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126380040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).