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

C17H19BrN2O5 — CID 7821456

IUPAC2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O5/c18-12-4-3-5-13(10-12)24-8-9-25-14(21)11-20-15(22)17(19-16(20)23)6-1-2-7-17/h3-5,10H,1-2,6-9,11H2,(H,19,23)
InChIKeyDTCGBXVOVRZWKP-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.24
Rot. Bonds6

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

2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821456) has the molecular formula C17H19BrN2O5 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7821456
Molecular FormulaC17H19BrN2O5
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O5/c18-12-4-3-5-13(10-12)24-8-9-25-14(21)11-20-15(22)17(19-16(20)23)6-1-2-7-17/h3-5,10H,1-2,6-9,11H2,(H,19,23)
InChIKeyDTCGBXVOVRZWKP-UHFFFAOYSA-N
XLogP2.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.24
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'}

Analyze 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate with MolForge

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Related Compounds

3-[2-(3-Bromophenoxy)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 4272720
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 25162197
2-[4-[2-(3-Bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 73347803
2-Phenoxyethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24819974
2-(4-Chlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821447
2-(4-Fluorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821454
2-(4-Methoxyphenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821459
2-(3-Methylphenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7898098
2-(4-Bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821638
2-(3-Chlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 9102552
2-(4-Methylphenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821450
2-(4-Ethoxyphenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821544

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821456) is 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is DTCGBXVOVRZWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5/c18-12-4-3-5-13(10-12)24-8-9-25-14(21)11-20-15(22)17(19-16(20)23)6-1-2-7-17/h3-5,10H,1-2,6-9,11H2,(H,19,23).
What are the key properties of 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 411.25 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).