6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one

C17H18N2O2 — CID 62390858

IUPAC6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H18N2O2/c1-2-12-5-3-4-6-13(12)10-18-14-7-8-16-15(9-14)19-17(20)11-21-16/h3-9,18H,2,10-11H2,1H3,(H,19,20)
InChIKeyMCBVTOPBEZLAFH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.19
Rot. Bonds4

About 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 62390858) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID62390858
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H18N2O2/c1-2-12-5-3-4-6-13(12)10-18-14-7-8-16-15(9-14)19-17(20)11-21-16/h3-9,18H,2,10-11H2,1H3,(H,19,20)
InChIKeyMCBVTOPBEZLAFH-UHFFFAOYSA-N
XLogP3.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115950997
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114554836
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 62390858) is 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one is CCc1ccccc1CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is MCBVTOPBEZLAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-12-5-3-4-6-13(12)10-18-14-7-8-16-15(9-14)19-17(20)11-21-16/h3-9,18H,2,10-11H2,1H3,(H,19,20).
What are the key properties of 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62390858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).