3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C19H25NO2 — CID 2750923

IUPAC3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCOc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-5-22-14-8-6-13(7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h6-9,12,16,20H,5,10-11H2,1-4H3
InChIKeyGYVCCTGMMFPHGW-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.41
Rot. Bonds4

About 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2750923) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2750923
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCOc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-5-22-14-8-6-13(7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h6-9,12,16,20H,5,10-11H2,1-4H3
InChIKeyGYVCCTGMMFPHGW-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-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-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 2750923) is 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CCOc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is GYVCCTGMMFPHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-22-14-8-6-13(7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h6-9,12,16,20H,5,10-11H2,1-4H3.
What are the key properties of 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 299.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2750923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).