ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate

C21H32N2O4 — CID 42625526

IUPACethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)CN(CC)CC)c2c(C)cc(C)c(C)c2O1
InChIInChI=1S/C21H32N2O4/c1-8-22(9-2)12-17(24)23-13-21(7,20(25)26-10-3)27-19-16(6)14(4)11-15(5)18(19)23/h11H,8-10,12-13H2,1-7H3
InChIKeyXSCIRUAGSNJRNQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.00
Rot. Bonds6

About ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate

ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate (PubChem CID 42625526) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
PubChem CID42625526
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)CN(CC)CC)c2c(C)cc(C)c(C)c2O1
InChIInChI=1S/C21H32N2O4/c1-8-22(9-2)12-17(24)23-13-21(7,20(25)26-10-3)27-19-16(6)14(4)11-15(5)18(19)23/h11H,8-10,12-13H2,1-7H3
InChIKeyXSCIRUAGSNJRNQ-UHFFFAOYSA-N
XLogP3.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2,3-dimethylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435466
methyl 4-[2-(2-isopropyl-5-methylphenoxy)propanoyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435461
methyl 4-[2-(2,3-dimethylphenoxy)propanoyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435889
2-(Diethylamino)-1-(5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625432
2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone
CID 42625685
ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
CID 42625759
2-(Diethylamino)-1-(5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625350
2-(Diethylamino)-1-(6-methoxy-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625433
4-Ethyl-6-fluoro-2,5,7,8-tetramethyl-1,4-benzoxazin-3-one
CID 59525248
11,14,16-Trimethyl-12-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaen-10-one
CID 24178754
2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
CID 42625262
ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 42625755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate (CID 42625526) is ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)CN(C(=O)CN(CC)CC)c2c(C)cc(C)c(C)c2O1.
What is the InChIKey of ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
The InChIKey is XSCIRUAGSNJRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-8-22(9-2)12-17(24)23-13-21(7,20(25)26-10-3)27-19-16(6)14(4)11-15(5)18(19)23/h11H,8-10,12-13H2,1-7H3.
What are the key properties of ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 42625526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).