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

C21H27N3O5 — CID 8671655

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c(C)c1
InChIInChI=1S/C21H27N3O5/c1-14-7-8-16(15(2)12-14)22-17(25)13-29-18(26)6-5-11-24-19(27)21(23-20(24)28)9-3-4-10-21/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyIKJJOXODVNZVHJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.43
Rot. Bonds7

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671655) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671655
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c(C)c1
InChIInChI=1S/C21H27N3O5/c1-14-7-8-16(15(2)12-14)22-17(25)13-29-18(26)6-5-11-24-19(27)21(23-20(24)28)9-3-4-10-21/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyIKJJOXODVNZVHJ-UHFFFAOYSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.43
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

N-(2,4-dimethylphenyl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 9467842
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671623
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671657
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652165
[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822023
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188099
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671765

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671655) is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is Cc1ccc(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is IKJJOXODVNZVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-7-8-16(15(2)12-14)22-17(25)13-29-18(26)6-5-11-24-19(27)21(23-20(24)28)9-3-4-10-21/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,22,25)(H,23,28).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 401.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).