2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide

C20H21N3O4 — CID 28863667

IUPAC2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(/C=C2/Oc3cc(N)ccc3N(CC(=O)N(C)C)C2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-22(2)19(24)12-23-16-9-6-14(21)11-17(16)27-18(20(23)25)10-13-4-7-15(26-3)8-5-13/h4-11H,12,21H2,1-3H3/b18-10+
InChIKeyNJLFBLSSBDHNKD-VCHYOVAHSA-N
MW367.41 g/mol
LogP2.13
Rot. Bonds4

About 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide

2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide (PubChem CID 28863667) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
PubChem CID28863667
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(/C=C2/Oc3cc(N)ccc3N(CC(=O)N(C)C)C2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-22(2)19(24)12-23-16-9-6-14(21)11-17(16)27-18(20(23)25)10-13-4-7-15(26-3)8-5-13/h4-11H,12,21H2,1-3H3/b18-10+
InChIKeyNJLFBLSSBDHNKD-VCHYOVAHSA-N
XLogP2.13
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide (CID 28863667) is 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide is COc1ccc(/C=C2/Oc3cc(N)ccc3N(CC(=O)N(C)C)C2=O)cc1.
What is the InChIKey of 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is NJLFBLSSBDHNKD-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-22(2)19(24)12-23-16-9-6-14(21)11-17(16)27-18(20(23)25)10-13-4-7-15(26-3)8-5-13/h4-11H,12,21H2,1-3H3/b18-10+.
What are the key properties of 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 367.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 28863667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).