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

C24H27N3O4 — CID 7345536

IUPAC(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N(CC)CC)cc3C)C2=O)c1
InChIInChI=1S/C24H27N3O4/c1-5-26(6-2)18-12-11-17(16(4)13-18)14-21-22(28)25-24(30)27(23(21)29)19-9-8-10-20(15-19)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,28,30)/b21-14+
InChIKeyRTAXXHXCKNUACX-KGENOOAVSA-N
MW421.50 g/mol
LogP3.91
Rot. Bonds7

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

(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7345536) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7345536
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N(CC)CC)cc3C)C2=O)c1
InChIInChI=1S/C24H27N3O4/c1-5-26(6-2)18-12-11-17(16(4)13-18)14-21-22(28)25-24(30)27(23(21)29)19-9-8-10-20(15-19)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,28,30)/b21-14+
InChIKeyRTAXXHXCKNUACX-KGENOOAVSA-N
XLogP3.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.91
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-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 96876068
(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5499226
(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887476
5-[[4-(diethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2870596
(5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865855
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937
(5E)-1-(3-ethoxyphenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126241365
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
(5Z)-1-(3-ethoxyphenyl)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50859631
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50854887
3-[[4-[[1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1334952
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 21374294

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 7345536) is (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N(CC)CC)cc3C)C2=O)c1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RTAXXHXCKNUACX-KGENOOAVSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-26(6-2)18-12-11-17(16(4)13-18)14-21-22(28)25-24(30)27(23(21)29)19-9-8-10-20(15-19)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,28,30)/b21-14+.
What are the key properties of (5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 421.50 g/mol, XLogP of 3.91, 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-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).