2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione

C21H21N3O4 — CID 19092118

IUPAC2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione
SMILESO=C1COc2ccc(CCNCCCN3C(=O)c4ccccc4C3=O)cc2N1
InChIInChI=1S/C21H21N3O4/c25-19-13-28-18-7-6-14(12-17(18)23-19)8-10-22-9-3-11-24-20(26)15-4-1-2-5-16(15)21(24)27/h1-2,4-7,12,22H,3,8-11,13H2,(H,23,25)
InChIKeyHRYINJZIIUEVQM-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.84
Rot. Bonds7

About 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione

2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione (PubChem CID 19092118) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione
PubChem CID19092118
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione
SMILESO=C1COc2ccc(CCNCCCN3C(=O)c4ccccc4C3=O)cc2N1
InChIInChI=1S/C21H21N3O4/c25-19-13-28-18-7-6-14(12-17(18)23-19)8-10-22-9-3-11-24-20(26)15-4-1-2-5-16(15)21(24)27/h1-2,4-7,12,22H,3,8-11,13H2,(H,23,25)
InChIKeyHRYINJZIIUEVQM-UHFFFAOYSA-N
XLogP1.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075578
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione (CID 19092118) is 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione is O=C1COc2ccc(CCNCCCN3C(=O)c4ccccc4C3=O)cc2N1.
What is the InChIKey of 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione?
The InChIKey is HRYINJZIIUEVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19-13-28-18-7-6-14(12-17(18)23-19)8-10-22-9-3-11-24-20(26)15-4-1-2-5-16(15)21(24)27/h1-2,4-7,12,22H,3,8-11,13H2,(H,23,25).
What are the key properties of 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione?
2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione has a molecular weight of 379.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 19092118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).