methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate

C22H27N3O4 — CID 9339387

IUPACmethyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H27N3O4/c1-14-10-15(2)21(16(3)11-14)24-20(27)13-25(4)12-19(26)23-18-9-7-6-8-17(18)22(28)29-5/h6-11H,12-13H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyXPXHMBODEYYZAH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.91
Rot. Bonds7

About methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate

methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate (PubChem CID 9339387) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
PubChem CID9339387
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H27N3O4/c1-14-10-15(2)21(16(3)11-14)24-20(27)13-25(4)12-19(26)23-18-9-7-6-8-17(18)22(28)29-5/h6-11H,12-13H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyXPXHMBODEYYZAH-UHFFFAOYSA-N
XLogP2.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 8766688
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(2-methylsulfonylphenyl)acetamide
CID 8622710
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-phenylacetamide
CID 9339160
methyl 2-[[2-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142444
N-(2,3-dichlorophenyl)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9339279
2-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 38211944
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620
methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 21373146
2-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27783988
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9040291
methyl 2-[(2,4,6-trimethylphenyl)carbamoyl]benzoate
CID 108785438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate (CID 9339387) is methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate?
The InChIKey is XPXHMBODEYYZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-10-15(2)21(16(3)11-14)24-20(27)13-25(4)12-19(26)23-18-9-7-6-8-17(18)22(28)29-5/h6-11H,12-13H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate?
methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 9339387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).