6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one

C17H18N2O2 — CID 103075286

IUPAC6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNCCc3ccccc3)cc2N1
InChIInChI=1S/C17H18N2O2/c20-17-12-21-16-7-6-14(10-15(16)19-17)11-18-9-8-13-4-2-1-3-5-13/h1-7,10,18H,8-9,11-12H2,(H,19,20)
InChIKeyZKOSEHVNKVFFIM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.35
Rot. Bonds5

About 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075286) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075286
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNCCc3ccccc3)cc2N1
InChIInChI=1S/C17H18N2O2/c20-17-12-21-16-7-6-14(10-15(16)19-17)11-18-9-8-13-4-2-1-3-5-13/h1-7,10,18H,8-9,11-12H2,(H,19,20)
InChIKeyZKOSEHVNKVFFIM-UHFFFAOYSA-N
XLogP2.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075635
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075578
6-[(2,2,3,3-tetrafluoropropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 106289450
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
2-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propyl]isoindole-1,3-dione
CID 19092118
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841

Frequently Asked Questions

What is the IUPAC name of 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075286) is 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNCCc3ccccc3)cc2N1.
What is the InChIKey of 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZKOSEHVNKVFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17-12-21-16-7-6-14(10-15(16)19-17)11-18-9-8-13-4-2-1-3-5-13/h1-7,10,18H,8-9,11-12H2,(H,19,20).
What are the key properties of 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).