5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C19H23N3O3 — CID 3962106

IUPAC5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C19H23N3O3/c1-20-17(23)16(18(24)21(2)19(20)25)13-14-7-9-15(10-8-14)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyXYAVSMAPPBOAKD-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.50
Rot. Bonds2

About 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3962106) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3962106
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C19H23N3O3/c1-20-17(23)16(18(24)21(2)19(20)25)13-14-7-9-15(10-8-14)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyXYAVSMAPPBOAKD-UHFFFAOYSA-N
XLogP2.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3962106) is 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XYAVSMAPPBOAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-20-17(23)16(18(24)21(2)19(20)25)13-14-7-9-15(10-8-14)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 341.41 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3962106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).