(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one

C26H39N3O2 — CID 118963898

About (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one

(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one (PubChem CID 118963898) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one
• PubChem CID: 118963898
• Molecular Formula: C26H39N3O2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.30
• IUPAC Name: (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one
• SMILES: CCN(CC)C1=CC=C(/C=C2/O/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)CC1
• InChI: InChI=1S/C26H39N3O2/c1-3-28(4-2)22-17-15-20(16-18-22)19-24-25(30)29(23-13-9-6-10-14-23)26(31-24)27-21-11-7-5-8-12-21/h15,17,19,21,23H,3-14,16,18H2,1-2H3/b24-19+,27-26-
• InChIKey: KJTJDLFBQIFNFQ-GJHWIIEUSA-N
• XLogP: 5.70
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one (CID 118963898) is (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one.

What is the SMILES notation for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one?

The canonical SMILES for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one is CCN(CC)C1=CC=C(/C=C2/O/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)CC1.

What is the InChIKey of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one?

The InChIKey is KJTJDLFBQIFNFQ-GJHWIIEUSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-3-28(4-2)22-17-15-20(16-18-22)19-24-25(30)29(23-13-9-6-10-14-23)26(31-24)27-21-11-7-5-8-12-21/h15,17,19,21,23H,3-14,16,18H2,1-2H3/b24-19+,27-26-.

What are the key properties of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one?

(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one has a molecular weight of 425.62 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one is sourced from PubChem (CID 118963898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).