(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one

C20H22N2O3 — CID 28864385

IUPAC(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCOc1cccc(/C=C2/Oc3cc(N)ccc3N(CC(C)C)C2=O)c1
InChIInChI=1S/C20H22N2O3/c1-13(2)12-22-17-8-7-15(21)11-18(17)25-19(20(22)23)10-14-5-4-6-16(9-14)24-3/h4-11,13H,12,21H2,1-3H3/b19-10+
InChIKeyUHFWYTVOOYDXPY-VXLYETTFSA-N
MW338.41 g/mol
LogP3.70
Rot. Bonds4

About (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one

(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 28864385) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID28864385
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCOc1cccc(/C=C2/Oc3cc(N)ccc3N(CC(C)C)C2=O)c1
InChIInChI=1S/C20H22N2O3/c1-13(2)12-22-17-8-7-15(21)11-18(17)25-19(20(22)23)10-14-5-4-6-16(9-14)24-3/h4-11,13H,12,21H2,1-3H3/b19-10+
InChIKeyUHFWYTVOOYDXPY-VXLYETTFSA-N
XLogP3.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.70
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

(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864372
(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28862036
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863667
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-7-amino-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863982
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
CID 28862974
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 2259996

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 28864385) is (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one is COc1cccc(/C=C2/Oc3cc(N)ccc3N(CC(C)C)C2=O)c1.
What is the InChIKey of (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is UHFWYTVOOYDXPY-VXLYETTFSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(2)12-22-17-8-7-15(21)11-18(17)25-19(20(22)23)10-14-5-4-6-16(9-14)24-3/h4-11,13H,12,21H2,1-3H3/b19-10+.
What are the key properties of (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 338.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28864385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).