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

C19H25N3O4 — CID 2852922

IUPAC5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H25N3O4/c1-4-7-10-26-16-12-14(22(5-2)6-3)9-8-13(16)11-15-17(23)20-19(25)21-18(15)24/h8-9,11-12H,4-7,10H2,1-3H3,(H2,20,21,23,24,25)
InChIKeyIXUONWIHKRIYGM-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.46
Rot. Bonds8

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

5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2852922) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2852922
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H25N3O4/c1-4-7-10-26-16-12-14(22(5-2)6-3)9-8-13(16)11-15-17(23)20-19(25)21-18(15)24/h8-9,11-12H,4-7,10H2,1-3H3,(H2,20,21,23,24,25)
InChIKeyIXUONWIHKRIYGM-UHFFFAOYSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
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': 'Aliphatic_long_chain', '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 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2852922) is 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IXUONWIHKRIYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-7-10-26-16-12-14(22(5-2)6-3)9-8-13(16)11-15-17(23)20-19(25)21-18(15)24/h8-9,11-12H,4-7,10H2,1-3H3,(H2,20,21,23,24,25).
What are the key properties of 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 359.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2852922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).