N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide

C26H36N2O4 — CID 123667446

About N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide

N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide (PubChem CID 123667446) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide
• PubChem CID: 123667446
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide
• SMILES: CCN(CC)C(=O)CO/N=C1/C=CCC/C=C/C[C@@H](C)OC(=O)c2c(C)cc(C)cc2C1
• InChI: InChI=1S/C26H36N2O4/c1-6-28(7-2)24(29)18-31-27-23-14-12-10-8-9-11-13-21(5)32-26(30)25-20(4)15-19(3)16-22(25)17-23/h9,11-12,14-16,21H,6-8,10,13,17-18H2,1-5H3/b11-9+,14-12?,27-23-/t21-/m1/s1
• InChIKey: UPJBQPHWOLCDMI-SITSMJMPSA-N
• XLogP: 4.93
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide?

The IUPAC name of N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide (CID 123667446) is N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide.

What is the SMILES notation for N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide?

The canonical SMILES for N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide is CCN(CC)C(=O)CO/N=C1/C=CCC/C=C/C[C@@H](C)OC(=O)c2c(C)cc(C)cc2C1.

What is the InChIKey of N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide?

The InChIKey is UPJBQPHWOLCDMI-SITSMJMPSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-6-28(7-2)24(29)18-31-27-23-14-12-10-8-9-11-13-21(5)32-26(30)25-20(4)15-19(3)16-22(25)17-23/h9,11-12,14-16,21H,6-8,10,13,17-18H2,1-5H3/b11-9+,14-12?,27-23-/t21-/m1/s1.

What are the key properties of N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide?

N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide has a molecular weight of 440.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[(E)-[(4R,6E)-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide is sourced from PubChem (CID 123667446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).