(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H21N3O4 — CID 2293133

IUPAC(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H21N3O4/c26-20-19(14-16-6-8-18(9-7-16)24-10-12-29-13-11-24)21(27)25(22(28)23-20)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,23,26,28)/b19-14-
InChIKeyZDSMLPSHNVQKPC-RGEXLXHISA-N
MW391.43 g/mol
LogP2.19
Rot. Bonds4

About (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2293133) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2293133
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H21N3O4/c26-20-19(14-16-6-8-18(9-7-16)24-10-12-29-13-11-24)21(27)25(22(28)23-20)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,23,26,28)/b19-14-
InChIKeyZDSMLPSHNVQKPC-RGEXLXHISA-N
XLogP2.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.19
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

(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-naphthalen-2-yl-1,3-diazinane-2,4,6-trione
CID 2292518
(3Z)-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 2379240
(5Z)-1-(2-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6229481
(5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2188304
3-benzyl-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 1006186
5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
CID 1375979
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345490
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2293133) is (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZDSMLPSHNVQKPC-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20-19(14-16-6-8-18(9-7-16)24-10-12-29-13-11-24)21(27)25(22(28)23-20)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,23,26,28)/b19-14-.
What are the key properties of (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 391.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2293133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).