(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one

C22H24N2O2 — CID 28863470

IUPAC(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)/C(=C\c2ccc(C(C)C)cc2)Oc2ccc(N)cc21
InChIInChI=1S/C22H24N2O2/c1-14(2)13-24-19-12-18(23)9-10-20(19)26-21(22(24)25)11-16-5-7-17(8-6-16)15(3)4/h5-12,15H,1,13,23H2,2-4H3/b21-11+
InChIKeyJBPAXBSLXGOHIA-SRZZPIQSSA-N
MW348.45 g/mol
LogP4.73
Rot. Bonds4

About (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one

(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28863470) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28863470
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)/C(=C\c2ccc(C(C)C)cc2)Oc2ccc(N)cc21
InChIInChI=1S/C22H24N2O2/c1-14(2)13-24-19-12-18(23)9-10-20(19)26-21(22(24)25)11-16-5-7-17(8-6-16)15(3)4/h5-12,15H,1,13,23H2,2-4H3/b21-11+
InChIKeyJBPAXBSLXGOHIA-SRZZPIQSSA-N
XLogP4.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862350
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
(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-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28864251
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
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-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one (CID 28863470) is (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)/C(=C\c2ccc(C(C)C)cc2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is JBPAXBSLXGOHIA-SRZZPIQSSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-14(2)13-24-19-12-18(23)9-10-20(19)26-21(22(24)25)11-16-5-7-17(8-6-16)15(3)4/h5-12,15H,1,13,23H2,2-4H3/b21-11+.
What are the key properties of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 348.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).