2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide

C20H22N4O3 — CID 28862598

IUPAC2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1C(=O)/C(=C\c2ccccn2)Oc2ccc(N)cc21
InChIInChI=1S/C20H22N4O3/c1-13(2)11-23-19(25)12-24-16-9-14(21)6-7-17(16)27-18(20(24)26)10-15-5-3-4-8-22-15/h3-10,13H,11-12,21H2,1-2H3,(H,23,25)/b18-10+
InChIKeyLFGIWHBWJNUPGN-VCHYOVAHSA-N
MW366.42 g/mol
LogP2.20
Rot. Bonds5

About 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide

2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide (PubChem CID 28862598) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
PubChem CID28862598
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1C(=O)/C(=C\c2ccccn2)Oc2ccc(N)cc21
InChIInChI=1S/C20H22N4O3/c1-13(2)11-23-19(25)12-24-16-9-14(21)6-7-17(16)27-18(20(24)26)10-15-5-3-4-8-22-15/h3-10,13H,11-12,21H2,1-2H3,(H,23,25)/b18-10+
InChIKeyLFGIWHBWJNUPGN-VCHYOVAHSA-N
XLogP2.20
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

2-[(2E)-6-amino-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862367
(2E)-6-amino-4-(2-morpholin-4-yl-2-oxoethyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862606
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862559
2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 28862526
(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862573
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
2-[(2E)-6-amino-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28864251
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 3541670
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide (CID 28862598) is 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CN1C(=O)/C(=C\c2ccccn2)Oc2ccc(N)cc21.
What is the InChIKey of 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is LFGIWHBWJNUPGN-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13(2)11-23-19(25)12-24-16-9-14(21)6-7-17(16)27-18(20(24)26)10-15-5-3-4-8-22-15/h3-10,13H,11-12,21H2,1-2H3,(H,23,25)/b18-10+.
What are the key properties of 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide?
2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 28862598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).