2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide

C26H24N2O3 — CID 46373654

IUPAC2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)CN2C(=O)/C(=C\c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C26H24N2O3/c1-19-11-13-20(14-12-19)15-16-27-25(29)18-28-22-9-5-6-10-23(22)31-24(26(28)30)17-21-7-3-2-4-8-21/h2-14,17H,15-16,18H2,1H3,(H,27,29)/b24-17+
InChIKeyNKBVTXDKTJYWLM-JJIBRWJFSA-N
MW412.49 g/mol
LogP4.12
Rot. Bonds6

About 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide

2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide (PubChem CID 46373654) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
PubChem CID46373654
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)CN2C(=O)/C(=C\c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C26H24N2O3/c1-19-11-13-20(14-12-19)15-16-27-25(29)18-28-22-9-5-6-10-23(22)31-24(26(28)30)17-21-7-3-2-4-8-21/h2-14,17H,15-16,18H2,1H3,(H,27,29)/b24-17+
InChIKeyNKBVTXDKTJYWLM-JJIBRWJFSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46250627
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-(2-benzylidene-3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4301073
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 4219123
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 6283845
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46250660
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373336
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide (CID 46373654) is 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide is Cc1ccc(CCNC(=O)CN2C(=O)/C(=C\c3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide?
The InChIKey is NKBVTXDKTJYWLM-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-19-11-13-20(14-12-19)15-16-27-25(29)18-28-22-9-5-6-10-23(22)31-24(26(28)30)17-21-7-3-2-4-8-21/h2-14,17H,15-16,18H2,1H3,(H,27,29)/b24-17+.
What are the key properties of 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide?
2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 46373654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).