[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C22H29N3O5 — CID 8850426

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CN2C(=O)C3(CCCC3)NC2=O
InChIInChI=1S/C22H29N3O5/c1-21(2,3)25(13-16-9-5-4-6-10-16)17(26)15-30-18(27)14-24-19(28)22(23-20(24)29)11-7-8-12-22/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,23,29)
InChIKeyNHARAJRNDGLJTB-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.10
Rot. Bonds8

About [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 8850426) has the molecular formula C22H29N3O5 and a molecular weight of 415.50 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID8850426
Molecular FormulaC22H29N3O5
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CN2C(=O)C3(CCCC3)NC2=O
InChIInChI=1S/C22H29N3O5/c1-21(2,3)25(13-16-9-5-4-6-10-16)17(26)15-30-18(27)14-24-19(28)22(23-20(24)29)11-7-8-12-22/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,23,29)
InChIKeyNHARAJRNDGLJTB-UHFFFAOYSA-N
XLogP2.10
TPSA96.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity687

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.10
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

2,4-Imidazolidinedione, 5-ethoxy-1-(phenylmethyl)-
CID 4079622
N-benzyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 2437068
Ethyl 2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetate
CID 4812028
Ethyl 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 2767604
N-benzyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-propan-2-ylacetamide
CID 2372376
(2-Benzamido-2-oxoethyl) 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2566738
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2997708
ethyl N-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]carbamate
CID 2998112
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822115
(2-Benzamido-2-oxoethyl) 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 24979102
N-benzyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-methylacetamide
CID 2105144
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 4555040

Frequently Asked Questions

What is the IUPAC name of [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 8850426) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CN2C(=O)C3(CCCC3)NC2=O.
What is the InChIKey of [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is NHARAJRNDGLJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-21(2,3)25(13-16-9-5-4-6-10-16)17(26)15-30-18(27)14-24-19(28)22(23-20(24)29)11-7-8-12-22/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,23,29).
What are the key properties of [2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 415.50 g/mol, XLogP of 2.10, 8 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-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 8850426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).