2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C19H23BrN2O5 — CID 47093906

IUPAC2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCCOc1ccc(Br)cc1)C2=O
InChIInChI=1S/C19H23BrN2O5/c1-13-6-8-19(9-7-13)17(24)22(18(25)21-19)12-16(23)27-11-10-26-15-4-2-14(20)3-5-15/h2-5,13H,6-12H2,1H3,(H,21,25)
InChIKeyZWEWHXPIRAOSFJ-UHFFFAOYSA-N
MW439.31 g/mol
LogP2.87
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 47093906) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID47093906
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCCOc1ccc(Br)cc1)C2=O
InChIInChI=1S/C19H23BrN2O5/c1-13-6-8-19(9-7-13)17(24)22(18(25)21-19)12-16(23)27-11-10-26-15-4-2-14(20)3-5-15/h2-5,13H,6-12H2,1H3,(H,21,25)
InChIKeyZWEWHXPIRAOSFJ-UHFFFAOYSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421484
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55401368
(4-bromo-2-fluorophenyl) 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55341150
2-(4-fluorophenoxy)ethyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651688
2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651672
3-(4-fluorophenoxy)propyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821334
2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703261
2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469563
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46643128
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
2-(2-methylphenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821452
N-(4-bromophenyl)-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]acetamide
CID 55879382

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 47093906) is 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCC2(CC1)NC(=O)N(CC(=O)OCCOc1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is ZWEWHXPIRAOSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-13-6-8-19(9-7-13)17(24)22(18(25)21-19)12-16(23)27-11-10-26-15-4-2-14(20)3-5-15/h2-5,13H,6-12H2,1H3,(H,21,25).
What are the key properties of 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 439.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 47093906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).