[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate

C21H25N3O4 — CID 9289378

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H25N3O4/c1-14-8-7-9-15(2)20(14)23-18(25)12-24(4)19(26)13-28-21(27)16-10-5-6-11-17(16)22-3/h5-11,22H,12-13H2,1-4H3,(H,23,25)
InChIKeyXHEHNCJUWLOZBW-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.60
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 9289378) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID9289378
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H25N3O4/c1-14-8-7-9-15(2)20(14)23-18(25)12-24(4)19(26)13-28-21(27)16-10-5-6-11-17(16)22-3/h5-11,22H,12-13H2,1-4H3,(H,23,25)
InChIKeyXHEHNCJUWLOZBW-UHFFFAOYSA-N
XLogP2.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate with MolForge

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2531594
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342217
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198407
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341213
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202484
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 27890892
N-(2,6-dimethylphenyl)-2-[methyl-[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 9437519

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate (CID 9289378) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is XHEHNCJUWLOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-8-7-9-15(2)20(14)23-18(25)12-24(4)19(26)13-28-21(27)16-10-5-6-11-17(16)22-3/h5-11,22H,12-13H2,1-4H3,(H,23,25).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 9289378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).