1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one

C15H21NO4 — CID 141028651

IUPAC1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one
SMILESCCOC(OCC)N1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C15H21NO4/c1-5-18-14(19-6-2)16-12-10-8-7-9-11(12)15(3,4)20-13(16)17/h7-10,14H,5-6H2,1-4H3
InChIKeyFTETZKFEWZXJMW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.23
Rot. Bonds5

About 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one

1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one (PubChem CID 141028651) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one
PubChem CID141028651
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one
SMILESCCOC(OCC)N1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C15H21NO4/c1-5-18-14(19-6-2)16-12-10-8-7-9-11(12)15(3,4)20-13(16)17/h7-10,14H,5-6H2,1-4H3
InChIKeyFTETZKFEWZXJMW-UHFFFAOYSA-N
XLogP3.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-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

1,4,4-trimethyl-3,1-benzoxazin-2-one
CID 30633
1-(2,2-diethoxyethyl)-3,3-dimethylindol-2-one
CID 80500352
1-(4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
CID 141064356
2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile
CID 54425269
ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate
CID 73175253
2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 117007549
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
3-anilino-5,5-dimethyl-4-methylidene-1,3-oxazolidin-2-one
CID 534310
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine
CID 134105591
3-methyl-1-propan-2-yl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102133533
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
CID 957833

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
The IUPAC name of 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one (CID 141028651) is 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
The canonical SMILES for 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one is CCOC(OCC)N1C(=O)OC(C)(C)c2ccccc21.
What is the InChIKey of 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
The InChIKey is FTETZKFEWZXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-18-14(19-6-2)16-12-10-8-7-9-11(12)15(3,4)20-13(16)17/h7-10,14H,5-6H2,1-4H3.
What are the key properties of 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one has a molecular weight of 279.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-4,4-dimethyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 141028651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).