(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one

C19H20N2O4 — CID 28864372

IUPAC(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCOc1cccc(/C=C2/Oc3cc(N)ccc3N(CCCO)C2=O)c1
InChIInChI=1S/C19H20N2O4/c1-24-15-5-2-4-13(10-15)11-18-19(23)21(8-3-9-22)16-7-6-14(20)12-17(16)25-18/h2,4-7,10-12,22H,3,8-9,20H2,1H3/b18-11+
InChIKeyYELPRJALKJKRHJ-WOJGMQOQSA-N
MW340.38 g/mol
LogP2.43
Rot. Bonds5

About (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one

(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28864372) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28864372
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCOc1cccc(/C=C2/Oc3cc(N)ccc3N(CCCO)C2=O)c1
InChIInChI=1S/C19H20N2O4/c1-24-15-5-2-4-13(10-15)11-18-19(23)21(8-3-9-22)16-7-6-14(20)12-17(16)25-18/h2,4-7,10-12,22H,3,8-9,20H2,1H3/b18-11+
InChIKeyYELPRJALKJKRHJ-WOJGMQOQSA-N
XLogP2.43
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.43
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

(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28864385
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438
2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863667
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
(5Z)-3-(3-hydroxypropyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409250
(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862793
(2E)-7-amino-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863982
(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one (CID 28864372) is (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one is COc1cccc(/C=C2/Oc3cc(N)ccc3N(CCCO)C2=O)c1.
What is the InChIKey of (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is YELPRJALKJKRHJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-15-5-2-4-13(10-15)11-18-19(23)21(8-3-9-22)16-7-6-14(20)12-17(16)25-18/h2,4-7,10-12,22H,3,8-9,20H2,1H3/b18-11+.
What are the key properties of (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 340.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28864372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).