[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate

C21H29N3O5 — CID 55311172

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(C)NC(=O)N(CC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O
InChIInChI=1S/C21H29N3O5/c1-6-21(5)18(27)23(19(28)22-21)13-17(26)29-14-16(25)24(20(2,3)4)12-15-10-8-7-9-11-15/h7-11H,6,12-14H2,1-5H3,(H,22,28)
InChIKeyJHKWZLCZOQZPTD-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.08
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 55311172) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID55311172
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(C)NC(=O)N(CC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O
InChIInChI=1S/C21H29N3O5/c1-6-21(5)18(27)23(19(28)22-21)13-17(26)29-14-16(25)24(20(2,3)4)12-15-10-8-7-9-11-15/h7-11H,6,12-14H2,1-5H3,(H,22,28)
InChIKeyJHKWZLCZOQZPTD-UHFFFAOYSA-N
XLogP2.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793756
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793396
(4-phenylphenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794225
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957701
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793448
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311224
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793913
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793696
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589158
[2-(4-bromophenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794129
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793739
ethyl 4-[[2-[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxyacetyl]amino]benzoate
CID 7794040

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 55311172) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(C)NC(=O)N(CC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is JHKWZLCZOQZPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-6-21(5)18(27)23(19(28)22-21)13-17(26)29-14-16(25)24(20(2,3)4)12-15-10-8-7-9-11-15/h7-11H,6,12-14H2,1-5H3,(H,22,28).
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 403.48 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 55311172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).