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

C23H25N3O4 — CID 5499226

IUPAC(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C23H25N3O4/c1-4-25(5-2)18-13-12-16(20(15-18)30-6-3)14-19-21(27)24-23(29)26(22(19)28)17-10-8-7-9-11-17/h7-15H,4-6H2,1-3H3,(H,24,27,29)/b19-14+
InChIKeyQWKAYOZMWXROHL-XMHGGMMESA-N
MW407.47 g/mol
LogP3.60
Rot. Bonds7

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

(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 5499226) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID5499226
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C23H25N3O4/c1-4-25(5-2)18-13-12-16(20(15-18)30-6-3)14-19-21(27)24-23(29)26(22(19)28)17-10-8-7-9-11-17/h7-15H,4-6H2,1-3H3,(H,24,27,29)/b19-14+
InChIKeyQWKAYOZMWXROHL-XMHGGMMESA-N
XLogP3.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.60
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

(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7345536
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126104621
5-[[4-(diethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2870596
2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
CID 5159306
(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 96876068
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2852922
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1380863
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396207
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1375997

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 5499226) is (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QWKAYOZMWXROHL-XMHGGMMESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-25(5-2)18-13-12-16(20(15-18)30-6-3)14-19-21(27)24-23(29)26(22(19)28)17-10-8-7-9-11-17/h7-15H,4-6H2,1-3H3,(H,24,27,29)/b19-14+.
What are the key properties of (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 407.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5499226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).