3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione

C17H20BrN3O4 — CID 121159819

IUPAC3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(CCC(=O)N2CCC(N3C(=O)CNC3=O)C2)cc1Br
InChIInChI=1S/C17H20BrN3O4/c1-25-14-4-2-11(8-13(14)18)3-5-15(22)20-7-6-12(10-20)21-16(23)9-19-17(21)24/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,19,24)
InChIKeyPXDLTGWBQNLMSS-UHFFFAOYSA-N
MW410.27 g/mol
LogP1.54
Rot. Bonds5

About 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione

3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione (PubChem CID 121159819) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
PubChem CID121159819
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(CCC(=O)N2CCC(N3C(=O)CNC3=O)C2)cc1Br
InChIInChI=1S/C17H20BrN3O4/c1-25-14-4-2-11(8-13(14)18)3-5-15(22)20-7-6-12(10-20)21-16(23)9-19-17(21)24/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,19,24)
InChIKeyPXDLTGWBQNLMSS-UHFFFAOYSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-[1-[3-(3-chlorophenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159824
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-[1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159818
3-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159752
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113
3-[1-[3-(2-methoxynaphthalen-1-yl)propanoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 121160307
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione (CID 121159819) is 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione is COc1ccc(CCC(=O)N2CCC(N3C(=O)CNC3=O)C2)cc1Br.
What is the InChIKey of 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is PXDLTGWBQNLMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-25-14-4-2-11(8-13(14)18)3-5-15(22)20-7-6-12(10-20)21-16(23)9-19-17(21)24/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,19,24).
What are the key properties of 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 410.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 121159819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).