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

C19H20N2O2 — CID 28863284

IUPAC(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccc(N)cc3N(C(C)C)C2=O)cc1
InChIInChI=1S/C19H20N2O2/c1-12(2)21-16-11-15(20)8-9-17(16)23-18(19(21)22)10-14-6-4-13(3)5-7-14/h4-12H,20H2,1-3H3/b18-10+
InChIKeyQUNXVZRHJSKJMH-VCHYOVAHSA-N
MW308.38 g/mol
LogP3.75
Rot. Bonds2

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

(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 28863284) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID28863284
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccc(N)cc3N(C(C)C)C2=O)cc1
InChIInChI=1S/C19H20N2O2/c1-12(2)21-16-11-15(20)8-9-17(16)23-18(19(21)22)10-14-6-4-13(3)5-7-14/h4-12H,20H2,1-3H3/b18-10+
InChIKeyQUNXVZRHJSKJMH-VCHYOVAHSA-N
XLogP3.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
CID 28862974
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863158
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863827
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one (CID 28863284) is (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one is Cc1ccc(/C=C2/Oc3ccc(N)cc3N(C(C)C)C2=O)cc1.
What is the InChIKey of (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is QUNXVZRHJSKJMH-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12(2)21-16-11-15(20)8-9-17(16)23-18(19(21)22)10-14-6-4-13(3)5-7-14/h4-12H,20H2,1-3H3/b18-10+.
What are the key properties of (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one?
(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 308.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).