1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C17H21BrN2O5 — CID 8955583

IUPAC1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCCOc1cc(Br)c(CN2C(=O)C(=O)N(C(C)C)C2=O)cc1OCC
InChIInChI=1S/C17H21BrN2O5/c1-5-24-13-7-11(12(18)8-14(13)25-6-2)9-19-15(21)16(22)20(10(3)4)17(19)23/h7-8,10H,5-6,9H2,1-4H3
InChIKeyINUCMPGFNIHZGZ-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.95
Rot. Bonds7

About 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 8955583) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID8955583
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCCOc1cc(Br)c(CN2C(=O)C(=O)N(C(C)C)C2=O)cc1OCC
InChIInChI=1S/C17H21BrN2O5/c1-5-24-13-7-11(12(18)8-14(13)25-6-2)9-19-15(21)16(22)20(10(3)4)17(19)23/h7-8,10H,5-6,9H2,1-4H3
InChIKeyINUCMPGFNIHZGZ-UHFFFAOYSA-N
XLogP2.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 8955583) is 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CCOc1cc(Br)c(CN2C(=O)C(=O)N(C(C)C)C2=O)cc1OCC.
What is the InChIKey of 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is INUCMPGFNIHZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-5-24-13-7-11(12(18)8-14(13)25-6-2)9-19-15(21)16(22)20(10(3)4)17(19)23/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 413.27 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-diethoxyphenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 8955583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).