ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate

C21H31ClN2O4 — CID 42625759

IUPACethyl 6-chloro-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)c(Cl)c(C)c(C)c2O1
InChIInChI=1S/C21H31ClN2O4/c1-8-23(9-2)11-16(25)24-12-21(7,20(26)27-10-3)28-19-14(5)13(4)17(22)15(6)18(19)24/h8-12H2,1-7H3
InChIKeyFFCLUGPNQQGHCU-UHFFFAOYSA-N
MW410.94 g/mol
LogP3.65
Rot. Bonds6

About ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate

ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate (PubChem CID 42625759) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
PubChem CID42625759
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Nameethyl 6-chloro-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)c(Cl)c(C)c(C)c2O1
InChIInChI=1S/C21H31ClN2O4/c1-8-23(9-2)11-16(25)24-12-21(7,20(26)27-10-3)28-19-14(5)13(4)17(22)15(6)18(19)24/h8-12H2,1-7H3
InChIKeyFFCLUGPNQQGHCU-UHFFFAOYSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
CID 42625526
1-(6-Chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
CID 42625431
1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone
CID 42625529
1-(6-chloro-2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
CID 42625686
1-(6-Chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
CID 42625687
1-[(2R)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone
CID 42625762
6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
CID 42625263
ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 42625435
6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
CID 42625604
Tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 138634258
2-Bromo-1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625347
ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate
CID 42625436

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate (CID 42625759) is ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-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)c(Cl)c(C)c(C)c2O1.
What is the InChIKey of ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
The InChIKey is FFCLUGPNQQGHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-8-23(9-2)11-16(25)24-12-21(7,20(26)27-10-3)28-19-14(5)13(4)17(22)15(6)18(19)24/h8-12H2,1-7H3.
What are the key properties of ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate?
ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate has a molecular weight of 410.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 42625759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).