5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H22N2O5 — CID 1304574

IUPAC5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-23-20(25)17(21(26)24(2)22(23)27)13-16-9-10-18(19(14-16)28-3)29-12-11-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3
InChIKeyYXNAYZLWHVMQDX-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.75
Rot. Bonds6

About 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1304574) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1304574
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-23-20(25)17(21(26)24(2)22(23)27)13-16-9-10-18(19(14-16)28-3)29-12-11-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3
InChIKeyYXNAYZLWHVMQDX-UHFFFAOYSA-N
XLogP2.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
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 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione 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

3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1335829
5-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3266893
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 29401774
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-propyl-1,3-diazinane-2,4,6-trione
CID 121238120
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266782
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 1330133
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111993
ethyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373591
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040958
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1304574) is 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCc1ccccc1.
What is the InChIKey of 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YXNAYZLWHVMQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-23-20(25)17(21(26)24(2)22(23)27)13-16-9-10-18(19(14-16)28-3)29-12-11-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 394.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1304574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).