3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C23H26N2O2 — CID 4899152

IUPAC3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCOc1ccc(/N=C2\C(=O)N3c4c2cc(C)cc4C(C)CC3(C)C)cc1
InChIInChI=1S/C23H26N2O2/c1-6-27-17-9-7-16(8-10-17)24-20-19-12-14(2)11-18-15(3)13-23(4,5)25(21(18)19)22(20)26/h7-12,15H,6,13H2,1-5H3/b24-20-
InChIKeyXBNRUBQIOOKRAN-GFMRDNFCSA-N
MW362.47 g/mol
LogP5.15
Rot. Bonds3

About 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 4899152) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID4899152
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCOc1ccc(/N=C2\C(=O)N3c4c2cc(C)cc4C(C)CC3(C)C)cc1
InChIInChI=1S/C23H26N2O2/c1-6-27-17-9-7-16(8-10-17)24-20-19-12-14(2)11-18-15(3)13-23(4,5)25(21(18)19)22(20)26/h7-12,15H,6,13H2,1-5H3/b24-20-
InChIKeyXBNRUBQIOOKRAN-GFMRDNFCSA-N
XLogP5.15
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 4899152) is 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCOc1ccc(/N=C2\C(=O)N3c4c2cc(C)cc4C(C)CC3(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is XBNRUBQIOOKRAN-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-6-27-17-9-7-16(8-10-17)24-20-19-12-14(2)11-18-15(3)13-23(4,5)25(21(18)19)22(20)26/h7-12,15H,6,13H2,1-5H3/b24-20-.
What are the key properties of 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 362.47 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 4899152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).