N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide

C21H20BrN3O3 — CID 4790705

IUPACN-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O3/c1-13(14-6-8-16(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)11-10-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28)
InChIKeyCBMSBYJINSVYPT-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide

N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 4790705) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
PubChem CID4790705
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O3/c1-13(14-6-8-16(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)11-10-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28)
InChIKeyCBMSBYJINSVYPT-UHFFFAOYSA-N
XLogP3.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide (CID 4790705) is N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide is CC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
The InChIKey is CBMSBYJINSVYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-13(14-6-8-16(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)11-10-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 442.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 4790705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).