(5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H27N3O5 — CID 2292611

IUPAC(5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C22H27N3O5/c1-29-19-14-17(24-9-11-30-12-10-24)8-7-15(19)13-18-20(26)23-22(28)25(21(18)27)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,23,26,28)/b18-13+
InChIKeyKSNOVLSZWJCBKN-QGOAFFKASA-N
MW413.47 g/mol
LogP2.33
Rot. Bonds4

About (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2292611) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2292611
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C22H27N3O5/c1-29-19-14-17(24-9-11-30-12-10-24)8-7-15(19)13-18-20(26)23-22(28)25(21(18)27)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,23,26,28)/b18-13+
InChIKeyKSNOVLSZWJCBKN-QGOAFFKASA-N
XLogP2.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2292611) is (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KSNOVLSZWJCBKN-QGOAFFKASA-N. The full InChI is InChI=1S/C22H27N3O5/c1-29-19-14-17(24-9-11-30-12-10-24)8-7-15(19)13-18-20(26)23-22(28)25(21(18)27)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,23,26,28)/b18-13+.
What are the key properties of (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 413.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-cyclohexyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).