2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

C20H21BrN2O3 — CID 110284156

IUPAC2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cccc(Br)c2)CCN1Cc1ccccc1
InChIInChI=1S/C20H21BrN2O3/c21-17-8-4-7-16(11-17)14-23-10-9-22(13-15-5-2-1-3-6-15)18(20(23)26)12-19(24)25/h1-8,11,18H,9-10,12-14H2,(H,24,25)
InChIKeyWXNBLADBFYCRJT-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.14
Rot. Bonds6

About 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 110284156) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID110284156
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cccc(Br)c2)CCN1Cc1ccccc1
InChIInChI=1S/C20H21BrN2O3/c21-17-8-4-7-16(11-17)14-23-10-9-22(13-15-5-2-1-3-6-15)18(20(23)26)12-19(24)25/h1-8,11,18H,9-10,12-14H2,(H,24,25)
InChIKeyWXNBLADBFYCRJT-UHFFFAOYSA-N
XLogP3.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009633
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 110283654
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 70327903
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
CID 110283633
2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid
CID 110284176
2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 110284461
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 110284156) is 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2cccc(Br)c2)CCN1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is WXNBLADBFYCRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-17-8-4-7-16(11-17)14-23-10-9-22(13-15-5-2-1-3-6-15)18(20(23)26)12-19(24)25/h1-8,11,18H,9-10,12-14H2,(H,24,25).
What are the key properties of 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 417.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 110284156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).