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

C19H19N3O3 — CID 28863005

IUPAC2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)/C(=C\c2ccccc2)Oc2cc(N)ccc21
InChIInChI=1S/C19H19N3O3/c1-21(2)18(23)12-22-15-9-8-14(20)11-16(15)25-17(19(22)24)10-13-6-4-3-5-7-13/h3-11H,12,20H2,1-2H3/b17-10+
InChIKeyCMPMDLUAXJBDRJ-LICLKQGHSA-N
MW337.38 g/mol
LogP2.12
Rot. Bonds3

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

2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide (PubChem CID 28863005) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
PubChem CID28863005
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)/C(=C\c2ccccc2)Oc2cc(N)ccc21
InChIInChI=1S/C19H19N3O3/c1-21(2)18(23)12-22-15-9-8-14(20)11-16(15)25-17(19(22)24)10-13-6-4-3-5-7-13/h3-11H,12,20H2,1-2H3/b17-10+
InChIKeyCMPMDLUAXJBDRJ-LICLKQGHSA-N
XLogP2.12
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
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)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863667
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
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
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
CID 28862974
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862773

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide (CID 28863005) is 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)/C(=C\c2ccccc2)Oc2cc(N)ccc21.
What is the InChIKey of 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is CMPMDLUAXJBDRJ-LICLKQGHSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-21(2)18(23)12-22-15-9-8-14(20)11-16(15)25-17(19(22)24)10-13-6-4-3-5-7-13/h3-11H,12,20H2,1-2H3/b17-10+.
What are the key properties of 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 337.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 28863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).