6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one

C19H20N2O3 — CID 2398221

IUPAC6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)[C@@H](Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H20N2O3/c1-21(2)16(10-13-6-4-3-5-7-13)19(23)14-8-9-17-15(11-14)20-18(22)12-24-17/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyWMZUYVAMXGNSAV-INIZCTEOSA-N
MW324.38 g/mol
LogP2.37
Rot. Bonds5

About 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one

6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2398221) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID2398221
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)[C@@H](Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H20N2O3/c1-21(2)16(10-13-6-4-3-5-7-13)19(23)14-8-9-17-15(11-14)20-18(22)12-24-17/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyWMZUYVAMXGNSAV-INIZCTEOSA-N
XLogP2.37
TPSA58.64 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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
2-(dimethylamino)-1,3-diphenylpropan-1-one;hydrochloride
CID 15945335

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 2398221) is 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one is CN(C)[C@@H](Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WMZUYVAMXGNSAV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-21(2)16(10-13-6-4-3-5-7-13)19(23)14-8-9-17-15(11-14)20-18(22)12-24-17/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one?
6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 324.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2398221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).