[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

C20H29N3O7 — CID 55401924

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C20H29N3O7/c1-12(24)21-14-9-16(29-7)15(28-6)8-13(14)19(27)30-11-18(26)23(5)10-17(25)22-20(2,3)4/h8-9H,10-11H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyMGFWTNGLEIBSNX-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.19
Rot. Bonds8

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55401924) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55401924
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C20H29N3O7/c1-12(24)21-14-9-16(29-7)15(28-6)8-13(14)19(27)30-11-18(26)23(5)10-17(25)22-20(2,3)4/h8-9H,10-11H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyMGFWTNGLEIBSNX-UHFFFAOYSA-N
XLogP1.19
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 40666691
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015926
2-[[2-(4-acetyl-2-methoxyphenoxy)acetyl]-methylamino]-N-tert-butylacetamide
CID 8808299
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 9201503
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55402104
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55444223
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289508
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228937
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018400

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (CID 55401924) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is MGFWTNGLEIBSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-12(24)21-14-9-16(29-7)15(28-6)8-13(14)19(27)30-11-18(26)23(5)10-17(25)22-20(2,3)4/h8-9H,10-11H2,1-7H3,(H,21,24)(H,22,25).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 423.47 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55401924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).