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

C20H16ClN3O5 — CID 154574310

IUPAC2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C1=O
InChIInChI=1S/C20H16ClN3O5/c1-11-15(21)3-2-4-16(11)24-19(27)14(18(26)23-20(24)28)9-12-5-7-13(8-6-12)29-10-17(22)25/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)/b14-9-
InChIKeyARGGAZGJSSWSRD-ZROIWOOFSA-N
MW413.82 g/mol
LogP2.18
Rot. Bonds5

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

2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 154574310) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID154574310
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C1=O
InChIInChI=1S/C20H16ClN3O5/c1-11-15(21)3-2-4-16(11)24-19(27)14(18(26)23-20(24)28)9-12-5-7-13(8-6-12)29-10-17(22)25/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)/b14-9-
InChIKeyARGGAZGJSSWSRD-ZROIWOOFSA-N
XLogP2.18
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.18
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'}

Analyze 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574298
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574283
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245922
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126237371
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179499
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051833
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 154574310) is 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C1=O.
What is the InChIKey of 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is ARGGAZGJSSWSRD-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-11-15(21)3-2-4-16(11)24-19(27)14(18(26)23-20(24)28)9-12-5-7-13(8-6-12)29-10-17(22)25/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)/b14-9-.
What are the key properties of 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 413.82 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 154574310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).