[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C18H21N3O5 — CID 7822023

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1cccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C18H21N3O5/c1-12-5-4-6-13(9-12)19-14(22)11-26-15(23)10-21-16(24)18(20-17(21)25)7-2-3-8-18/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,19,22)(H,20,25)
InChIKeyHWKRNUAOTHKGNN-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.34
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7822023) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7822023
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1cccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C18H21N3O5/c1-12-5-4-6-13(9-12)19-14(22)11-26-15(23)10-21-16(24)18(20-17(21)25)7-2-3-8-18/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,19,22)(H,20,25)
InChIKeyHWKRNUAOTHKGNN-UHFFFAOYSA-N
XLogP1.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 2568474
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822058
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 30965722
methyl 4-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]benzoate
CID 7822094
[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 47094319
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822113
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821631
N-(3-acetamidophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7609681
N-(3-acetamidophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 7170143
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822029
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
(2-anilino-2-oxoethyl) 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7711003

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7822023) is [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1cccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is HWKRNUAOTHKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12-5-4-6-13(9-12)19-14(22)11-26-15(23)10-21-16(24)18(20-17(21)25)7-2-3-8-18/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,19,22)(H,20,25).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 359.38 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7822023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).