(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one

C19H20N2O3 — CID 28864361

IUPAC(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCOc1cccc(/C=C2/Oc3ccccc3N(CCCN)C2=O)c1
InChIInChI=1S/C19H20N2O3/c1-23-15-7-4-6-14(12-15)13-18-19(22)21(11-5-10-20)16-8-2-3-9-17(16)24-18/h2-4,6-9,12-13H,5,10-11,20H2,1H3/b18-13+
InChIKeyOPOJMIXMDRPSHA-QGOAFFKASA-N
MW324.38 g/mol
LogP2.81
Rot. Bonds5

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

(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28864361) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28864361
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCOc1cccc(/C=C2/Oc3ccccc3N(CCCN)C2=O)c1
InChIInChI=1S/C19H20N2O3/c1-23-15-7-4-6-14(12-15)13-18-19(22)21(11-5-10-20)16-8-2-3-9-17(16)24-18/h2-4,6-9,12-13H,5,10-11,20H2,1H3/b18-13+
InChIKeyOPOJMIXMDRPSHA-QGOAFFKASA-N
XLogP2.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864372
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863772
(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28864385
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 2259996
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one (CID 28864361) is (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one is COc1cccc(/C=C2/Oc3ccccc3N(CCCN)C2=O)c1.
What is the InChIKey of (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is OPOJMIXMDRPSHA-QGOAFFKASA-N. The full InChI is InChI=1S/C19H20N2O3/c1-23-15-7-4-6-14(12-15)13-18-19(22)21(11-5-10-20)16-8-2-3-9-17(16)24-18/h2-4,6-9,12-13H,5,10-11,20H2,1H3/b18-13+.
What are the key properties of (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 324.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28864361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).