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

C26H30N2O4 — CID 92657252

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1cccc(/C=C2/Oc3ccccc3N(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)c1
InChIInChI=1S/C26H30N2O4/c1-17-8-6-11-21(18(17)2)27-25(29)16-28-22-12-4-5-13-23(22)32-24(26(28)30)15-19-9-7-10-20(14-19)31-3/h4-5,7,9-10,12-15,17-18,21H,6,8,11,16H2,1-3H3,(H,27,29)/b24-15+/t17-,18+,21-/m1/s1
InChIKeyREWIJZSRHRZPOC-QUJMBJPLSA-N
MW434.54 g/mol
LogP4.40
Rot. Bonds5

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

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 92657252) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID92657252
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1cccc(/C=C2/Oc3ccccc3N(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)c1
InChIInChI=1S/C26H30N2O4/c1-17-8-6-11-21(18(17)2)27-25(29)16-28-22-12-4-5-13-23(22)32-24(26(28)30)15-19-9-7-10-20(14-19)31-3/h4-5,7,9-10,12-15,17-18,21H,6,8,11,16H2,1-3H3,(H,27,29)/b24-15+/t17-,18+,21-/m1/s1
InChIKeyREWIJZSRHRZPOC-QUJMBJPLSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
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-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 124771844
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 124771845
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46373441
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 92696998
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 92656998

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 92657252) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is COc1cccc(/C=C2/Oc3ccccc3N(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)c1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is REWIJZSRHRZPOC-QUJMBJPLSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17-8-6-11-21(18(17)2)27-25(29)16-28-22-12-4-5-13-23(22)32-24(26(28)30)15-19-9-7-10-20(14-19)31-3/h4-5,7,9-10,12-15,17-18,21H,6,8,11,16H2,1-3H3,(H,27,29)/b24-15+/t17-,18+,21-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 92657252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).