2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C17H18N2O3 — CID 82228734

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCN(C)c1ccc(CC2Oc3ccc(O)cc3NC2=O)cc1
InChIInChI=1S/C17H18N2O3/c1-19(2)12-5-3-11(4-6-12)9-16-17(21)18-14-10-13(20)7-8-15(14)22-16/h3-8,10,16,20H,9H2,1-2H3,(H,18,21)
InChIKeyUZNBIHXYDQNIMK-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.40
Rot. Bonds3

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

2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 82228734) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID82228734
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCN(C)c1ccc(CC2Oc3ccc(O)cc3NC2=O)cc1
InChIInChI=1S/C17H18N2O3/c1-19(2)12-5-3-11(4-6-12)9-16-17(21)18-14-10-13(20)7-8-15(14)22-16/h3-8,10,16,20H,9H2,1-2H3,(H,18,21)
InChIKeyUZNBIHXYDQNIMK-UHFFFAOYSA-N
XLogP2.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228709
6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228585
6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228714
6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228605
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228613
6-hydroxy-2-[(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228731
6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228614
2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 175920928
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
(3R)-3-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367502
2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228664
(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 7062055

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 82228734) is 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is CN(C)c1ccc(CC2Oc3ccc(O)cc3NC2=O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is UZNBIHXYDQNIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-19(2)12-5-3-11(4-6-12)9-16-17(21)18-14-10-13(20)7-8-15(14)22-16/h3-8,10,16,20H,9H2,1-2H3,(H,18,21).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 298.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).