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

C18H20BrN3O5 — CID 47094319

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrN3O5/c19-12-4-3-5-13(10-12)20-14(23)11-27-15(24)6-9-22-16(25)18(21-17(22)26)7-1-2-8-18/h3-5,10H,1-2,6-9,11H2,(H,20,23)(H,21,26)
InChIKeyPCIOVVMPFXOHHU-UHFFFAOYSA-N
MW438.28 g/mol
LogP2.19
Rot. Bonds6

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

[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate (PubChem CID 47094319) has the molecular formula C18H20BrN3O5 and a molecular weight of 438.28 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
PubChem CID47094319
Molecular FormulaC18H20BrN3O5
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrN3O5/c19-12-4-3-5-13(10-12)20-14(23)11-27-15(24)6-9-22-16(25)18(21-17(22)26)7-1-2-8-18/h3-5,10H,1-2,6-9,11H2,(H,20,23)(H,21,26)
InChIKeyPCIOVVMPFXOHHU-UHFFFAOYSA-N
XLogP2.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 52.19
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-methylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822023
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-N-ethylbenzamide
CID 17446914
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671623
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-nitrophenyl)propanamide
CID 18192866
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671655
hydrazinyl 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 66337140
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822058
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188099
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 177250750

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate (CID 47094319) is [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate is O=C(COC(=O)CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The InChIKey is PCIOVVMPFXOHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5/c19-12-4-3-5-13(10-12)20-14(23)11-27-15(24)6-9-22-16(25)18(21-17(22)26)7-1-2-8-18/h3-5,10H,1-2,6-9,11H2,(H,20,23)(H,21,26).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate has a molecular weight of 438.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate is sourced from PubChem (CID 47094319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).