1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide

C32H37BrN2O3 — CID 91121742

IUPAC1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide
SMILESCCCCCC1(C(=O)NCCc2ccc(OC)cc2)CC(=O)N(Cc2ccccc2)C1c1ccccc1Br
InChIInChI=1S/C32H37BrN2O3/c1-3-4-10-20-32(31(37)34-21-19-24-15-17-26(38-2)18-16-24)22-29(36)35(23-25-11-6-5-7-12-25)30(32)27-13-8-9-14-28(27)33/h5-9,11-18,30H,3-4,10,19-23H2,1-2H3,(H,34,37)
InChIKeyIYGBRNGTMIMTHN-UHFFFAOYSA-N
MW577.56 g/mol
LogP6.86
Rot. Bonds12

About 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide

1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide (PubChem CID 91121742) has the molecular formula C32H37BrN2O3 and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide
PubChem CID91121742
Molecular FormulaC32H37BrN2O3
Molecular Weight577.56 g/mol
Exact Mass576.20
IUPAC Name1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide
SMILESCCCCCC1(C(=O)NCCc2ccc(OC)cc2)CC(=O)N(Cc2ccccc2)C1c1ccccc1Br
InChIInChI=1S/C32H37BrN2O3/c1-3-4-10-20-32(31(37)34-21-19-24-15-17-26(38-2)18-16-24)22-29(36)35(23-25-11-6-5-7-12-25)30(32)27-13-8-9-14-28(27)33/h5-9,11-18,30H,3-4,10,19-23H2,1-2H3,(H,34,37)
InChIKeyIYGBRNGTMIMTHN-UHFFFAOYSA-N
XLogP6.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 56958530
2-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 699177
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 8507184
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167780706
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182004
N-[2-(4-methoxyphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 4682158

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide (CID 91121742) is 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide is CCCCCC1(C(=O)NCCc2ccc(OC)cc2)CC(=O)N(Cc2ccccc2)C1c1ccccc1Br.
What is the InChIKey of 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide?
The InChIKey is IYGBRNGTMIMTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O3/c1-3-4-10-20-32(31(37)34-21-19-24-15-17-26(38-2)18-16-24)22-29(36)35(23-25-11-6-5-7-12-25)30(32)27-13-8-9-14-28(27)33/h5-9,11-18,30H,3-4,10,19-23H2,1-2H3,(H,34,37).
What are the key properties of 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide?
1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide has a molecular weight of 577.56 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91121742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).