(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one

C21H21N3O4 — CID 28863078

IUPAC(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C21H21N3O4/c22-16-6-7-18-17(13-16)24(14-20(25)23-8-10-27-11-9-23)21(26)19(28-18)12-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14,22H2/b19-12+
InChIKeyIMXCBVXSWUGJHS-XDHOZWIPSA-N
MW379.42 g/mol
LogP1.89
Rot. Bonds3

About (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one

(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one (PubChem CID 28863078) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
PubChem CID28863078
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C21H21N3O4/c22-16-6-7-18-17(13-16)24(14-20(25)23-8-10-27-11-9-23)21(26)19(28-18)12-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14,22H2/b19-12+
InChIKeyIMXCBVXSWUGJHS-XDHOZWIPSA-N
XLogP1.89
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-amino-4-(2-morpholin-4-yl-2-oxoethyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862606
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862773
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 4102185
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438
2-[(2E)-6-amino-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28864251
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one (CID 28863078) is (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)/C(=C\c1ccccc1)O2.
What is the InChIKey of (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The InChIKey is IMXCBVXSWUGJHS-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21N3O4/c22-16-6-7-18-17(13-16)24(14-20(25)23-8-10-27-11-9-23)21(26)19(28-18)12-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14,22H2/b19-12+.
What are the key properties of (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one has a molecular weight of 379.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).