5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C17H21N3O3 — CID 11255506

IUPAC5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)C1=CC=CC=CC1=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C17H21N3O3/c1-5-20(6-2)13-11-9-7-8-10-12(13)14-15(21)18(3)17(23)19(4)16(14)22/h7-11H,5-6H2,1-4H3
InChIKeyMSDAFNWFIHYMSF-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.69
Rot. Bonds3

About 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 11255506) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID11255506
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)C1=CC=CC=CC1=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C17H21N3O3/c1-5-20(6-2)13-11-9-7-8-10-12(13)14-15(21)18(3)17(23)19(4)16(14)22/h7-11H,5-6H2,1-4H3
InChIKeyMSDAFNWFIHYMSF-UHFFFAOYSA-N
XLogP1.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 11255506) is 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCN(CC)C1=CC=CC=CC1=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MSDAFNWFIHYMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-20(6-2)13-11-9-7-8-10-12(13)14-15(21)18(3)17(23)19(4)16(14)22/h7-11H,5-6H2,1-4H3.
What are the key properties of 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 315.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11255506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).