(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C22H21Cl2N3O4 — CID 126104621

IUPAC(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1
InChIInChI=1S/C22H21Cl2N3O4/c1-4-26(5-2)14-10-9-13(18(12-14)31-3)11-15-20(28)25-22(30)27(21(15)29)17-8-6-7-16(23)19(17)24/h6-12H,4-5H2,1-3H3,(H,25,28,30)/b15-11+
InChIKeyKVOQLTAYPFFXBC-RVDMUPIBSA-N
MW462.33 g/mol
LogP4.51
Rot. Bonds6

About (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126104621) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126104621
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1
InChIInChI=1S/C22H21Cl2N3O4/c1-4-26(5-2)14-10-9-13(18(12-14)31-3)11-15-20(28)25-22(30)27(21(15)29)17-8-6-7-16(23)19(17)24/h6-12H,4-5H2,1-3H3,(H,25,28,30)/b15-11+
InChIKeyKVOQLTAYPFFXBC-RVDMUPIBSA-N
XLogP4.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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

1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2939299
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1375997
(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5499226
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126100984
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126104621) is (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1.
What is the InChIKey of (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KVOQLTAYPFFXBC-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-4-26(5-2)14-10-9-13(18(12-14)31-3)11-15-20(28)25-22(30)27(21(15)29)17-8-6-7-16(23)19(17)24/h6-12H,4-5H2,1-3H3,(H,25,28,30)/b15-11+.
What are the key properties of (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 462.33 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126104621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).