(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one

C18H18N2O2 — CID 28862974

IUPAC(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)/C(=C\c2ccccc2)Oc2cc(N)ccc21
InChIInChI=1S/C18H18N2O2/c1-12(2)20-15-9-8-14(19)11-16(15)22-17(18(20)21)10-13-6-4-3-5-7-13/h3-12H,19H2,1-2H3/b17-10+
InChIKeyBUPDBUIBZVMDMQ-LICLKQGHSA-N
MW294.35 g/mol
LogP3.44
Rot. Bonds2

About (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one

(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 28862974) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID28862974
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)/C(=C\c2ccccc2)Oc2cc(N)ccc21
InChIInChI=1S/C18H18N2O2/c1-12(2)20-15-9-8-14(19)11-16(15)22-17(18(20)21)10-13-6-4-3-5-7-13/h3-12H,19H2,1-2H3/b17-10+
InChIKeyBUPDBUIBZVMDMQ-LICLKQGHSA-N
XLogP3.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.44
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-ethyl-1,4-benzoxazin-3-one
CID 28862928
(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 28863284
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
(2E)-7-amino-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863982
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28864385
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
(2E)-7-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862727
(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28862036
(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one (CID 28862974) is (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)/C(=C\c2ccccc2)Oc2cc(N)ccc21.
What is the InChIKey of (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is BUPDBUIBZVMDMQ-LICLKQGHSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(2)20-15-9-8-14(19)11-16(15)22-17(18(20)21)10-13-6-4-3-5-7-13/h3-12H,19H2,1-2H3/b17-10+.
What are the key properties of (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one?
(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).