[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C23H25N3O6 — CID 55401857

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C23H25N3O6/c1-15-7-6-8-16(2)23(15)24-19(27)11-25(3)20(28)13-32-22(30)12-26-17-9-4-5-10-18(17)31-14-21(26)29/h4-10H,11-14H2,1-3H3,(H,24,27)
InChIKeyVGKGQVQLGLHAHF-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.67
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 55401857) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID55401857
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C23H25N3O6/c1-15-7-6-8-16(2)23(15)24-19(27)11-25(3)20(28)13-32-22(30)12-26-17-9-4-5-10-18(17)31-14-21(26)29/h4-10H,11-14H2,1-3H3,(H,24,27)
InChIKeyVGKGQVQLGLHAHF-UHFFFAOYSA-N
XLogP1.67
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

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Related Compounds

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55475812
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321740
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630636
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321644
N-(2,3-dimethylphenyl)-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47064356
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 27890892
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630058
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341213
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 55401857) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is VGKGQVQLGLHAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-15-7-6-8-16(2)23(15)24-19(27)11-25(3)20(28)13-32-22(30)12-26-17-9-4-5-10-18(17)31-14-21(26)29/h4-10H,11-14H2,1-3H3,(H,24,27).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 439.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 55401857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).