3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide

C16H19N3O3 — CID 11220348

IUPAC3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1C(=O)C(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C16H19N3O3/c1-16(2)15(21)19(8-7-14(20)18(3)4)12-9-11(10-17)5-6-13(12)22-16/h5-6,9H,7-8H2,1-4H3
InChIKeyVNCRQFMOQFUICE-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.54
Rot. Bonds3

About 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide

3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide (PubChem CID 11220348) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide
PubChem CID11220348
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1C(=O)C(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C16H19N3O3/c1-16(2)15(21)19(8-7-14(20)18(3)4)12-9-11(10-17)5-6-13(12)22-16/h5-6,9H,7-8H2,1-4H3
InChIKeyVNCRQFMOQFUICE-UHFFFAOYSA-N
XLogP1.54
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide with MolForge

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Related Compounds

ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 10565265
4-[2-(dimethylamino)ethyl]-6-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063544
3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142884
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 174609126
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338542
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide?
The IUPAC name of 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide (CID 11220348) is 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide is CN(C)C(=O)CCN1C(=O)C(C)(C)Oc2ccc(C#N)cc21.
What is the InChIKey of 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide?
The InChIKey is VNCRQFMOQFUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2)15(21)19(8-7-14(20)18(3)4)12-9-11(10-17)5-6-13(12)22-16/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide?
3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide has a molecular weight of 301.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 11220348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).