N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

C25H22N2O4 — CID 46250764

IUPACN-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1cccc(/C=C2/Oc3ccccc3N(CC(=O)NCc3ccccc3)C2=O)c1
InChIInChI=1S/C25H22N2O4/c1-30-20-11-7-10-19(14-20)15-23-25(29)27(21-12-5-6-13-22(21)31-23)17-24(28)26-16-18-8-3-2-4-9-18/h2-15H,16-17H2,1H3,(H,26,28)/b23-15+
InChIKeyMKHXWAQBGYKEEC-HZHRSRAPSA-N
MW414.46 g/mol
LogP3.78
Rot. Bonds6

About N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 46250764) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID46250764
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1cccc(/C=C2/Oc3ccccc3N(CC(=O)NCc3ccccc3)C2=O)c1
InChIInChI=1S/C25H22N2O4/c1-30-20-11-7-10-19(14-20)15-23-25(29)27(21-12-5-6-13-22(21)31-23)17-24(28)26-16-18-8-3-2-4-9-18/h2-15H,16-17H2,1H3,(H,26,28)/b23-15+
InChIKeyMKHXWAQBGYKEEC-HZHRSRAPSA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
2-[2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 4278996
2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 6621646
2-(2-benzylidene-3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4301073
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46373654
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 46250764) is N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is COc1cccc(/C=C2/Oc3ccccc3N(CC(=O)NCc3ccccc3)C2=O)c1.
What is the InChIKey of N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is MKHXWAQBGYKEEC-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-30-20-11-7-10-19(14-20)15-23-25(29)27(21-12-5-6-13-22(21)31-23)17-24(28)26-16-18-8-3-2-4-9-18/h2-15H,16-17H2,1H3,(H,26,28)/b23-15+.
What are the key properties of N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 414.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 46250764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).