2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

C18H17N3O3 — CID 28864101

IUPAC2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCc1cccc(/C=C2/Oc3ccc(N)cc3N(CC(N)=O)C2=O)c1
InChIInChI=1S/C18H17N3O3/c1-11-3-2-4-12(7-11)8-16-18(23)21(10-17(20)22)14-9-13(19)5-6-15(14)24-16/h2-9H,10,19H2,1H3,(H2,20,22)/b16-8+
InChIKeyJXZTWSZQKGFTAH-LZYBPNLTSA-N
MW323.35 g/mol
LogP1.83
Rot. Bonds3

About 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 28864101) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID28864101
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCc1cccc(/C=C2/Oc3ccc(N)cc3N(CC(N)=O)C2=O)c1
InChIInChI=1S/C18H17N3O3/c1-11-3-2-4-12(7-11)8-16-18(23)21(10-17(20)22)14-9-13(19)5-6-15(14)24-16/h2-9H,10,19H2,1H3,(H2,20,22)/b16-8+
InChIKeyJXZTWSZQKGFTAH-LZYBPNLTSA-N
XLogP1.83
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
(2E)-7-amino-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863982
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 28864101) is 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is Cc1cccc(/C=C2/Oc3ccc(N)cc3N(CC(N)=O)C2=O)c1.
What is the InChIKey of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is JXZTWSZQKGFTAH-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-3-2-4-12(7-11)8-16-18(23)21(10-17(20)22)14-9-13(19)5-6-15(14)24-16/h2-9H,10,19H2,1H3,(H2,20,22)/b16-8+.
What are the key properties of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 323.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 28864101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).