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

C25H28N2O4 — CID 46250600

IUPAC2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
SMILESCOc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NC3CCCCC3C)C2=O)cc1
InChIInChI=1S/C25H28N2O4/c1-17-7-3-4-8-20(17)26-24(28)16-27-21-9-5-6-10-22(21)31-23(25(27)29)15-18-11-13-19(30-2)14-12-18/h5-6,9-15,17,20H,3-4,7-8,16H2,1-2H3,(H,26,28)/b23-15-
InChIKeyWMJOQDYYOIGVTL-HAHDFKILSA-N
MW420.51 g/mol
LogP4.16
Rot. Bonds5

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

2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 46250600) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
PubChem CID46250600
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
SMILESCOc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NC3CCCCC3C)C2=O)cc1
InChIInChI=1S/C25H28N2O4/c1-17-7-3-4-8-20(17)26-24(28)16-27-21-9-5-6-10-22(21)31-23(25(27)29)15-18-11-13-19(30-2)14-12-18/h5-6,9-15,17,20H,3-4,7-8,16H2,1-2H3,(H,26,28)/b23-15-
InChIKeyWMJOQDYYOIGVTL-HAHDFKILSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92697177
2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 6621646
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46373441
2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 5146102
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 6283845
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 46374033
N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250941
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide (CID 46250600) is 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide is COc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NC3CCCCC3C)C2=O)cc1.
What is the InChIKey of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is WMJOQDYYOIGVTL-HAHDFKILSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-7-3-4-8-20(17)26-24(28)16-27-21-9-5-6-10-22(21)31-23(25(27)29)15-18-11-13-19(30-2)14-12-18/h5-6,9-15,17,20H,3-4,7-8,16H2,1-2H3,(H,26,28)/b23-15-.
What are the key properties of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide?
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 420.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 46250600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).