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

C18H20ClN3O5 — CID 24687327

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O5/c1-11(15(24)20-13-6-4-5-12(19)9-13)27-14(23)10-22-16(25)18(21-17(22)26)7-2-3-8-18/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,20,24)(H,21,26)
InChIKeyJKAKWXOLQVVIAJ-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.07
Rot. Bonds5

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

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 24687327) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID24687327
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O5/c1-11(15(24)20-13-6-4-5-12(19)9-13)27-14(23)10-22-16(25)18(21-17(22)26)7-2-3-8-18/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,20,24)(H,21,26)
InChIKeyJKAKWXOLQVVIAJ-UHFFFAOYSA-N
XLogP2.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.07
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-Chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3576709
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 24981964
N-(3-chlorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 2366570
N-(3-chloro-4-fluorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 2711651
N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 5104281
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448684
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 16263590
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24980833
[1-(2,3-Dichloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687418
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687595
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24687916
[2-(2-Tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24980227

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 24687327) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is JKAKWXOLQVVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-11(15(24)20-13-6-4-5-12(19)9-13)27-14(23)10-22-16(25)18(21-17(22)26)7-2-3-8-18/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,20,24)(H,21,26).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 393.83 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 24687327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).