1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide

C21H23BrN2O3 — CID 55876146

IUPAC1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
SMILESCCC(NC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23BrN2O3/c1-3-19(14-7-9-17(27-2)10-8-14)23-20(25)18-11-12-24(21(18)26)16-6-4-5-15(22)13-16/h4-10,13,18-19H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyKPWQKRNBEZZJQQ-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.08
Rot. Bonds6

About 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 55876146) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID55876146
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
SMILESCCC(NC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23BrN2O3/c1-3-19(14-7-9-17(27-2)10-8-14)23-20(25)18-11-12-24(21(18)26)16-6-4-5-15(22)13-16/h4-10,13,18-19H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyKPWQKRNBEZZJQQ-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide (CID 55876146) is 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide is CCC(NC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is KPWQKRNBEZZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-3-19(14-7-9-17(27-2)10-8-14)23-20(25)18-11-12-24(21(18)26)16-6-4-5-15(22)13-16/h4-10,13,18-19H,3,11-12H2,1-2H3,(H,23,25).
What are the key properties of 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 431.33 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55876146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).