2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride

C16H23BrClN3O3 — CID 110283661

IUPAC2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride
SMILESCOCCNC(=O)CC1NCCN(Cc2cccc(Br)c2)C1=O.Cl
InChIInChI=1S/C16H22BrN3O3.ClH/c1-23-8-6-19-15(21)10-14-16(22)20(7-5-18-14)11-12-3-2-4-13(17)9-12;/h2-4,9,14,18H,5-8,10-11H2,1H3,(H,19,21);1H
InChIKeyZJHIGMSVMRBHOP-UHFFFAOYSA-N
MW420.74 g/mol
LogP1.32
Rot. Bonds7

About 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride

2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride (PubChem CID 110283661) has the molecular formula C16H23BrClN3O3 and a molecular weight of 420.74 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride
PubChem CID110283661
Molecular FormulaC16H23BrClN3O3
Molecular Weight420.74 g/mol
Exact Mass419.06
IUPAC Name2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride
SMILESCOCCNC(=O)CC1NCCN(Cc2cccc(Br)c2)C1=O.Cl
InChIInChI=1S/C16H22BrN3O3.ClH/c1-23-8-6-19-15(21)10-14-16(22)20(7-5-18-14)11-12-3-2-4-13(17)9-12;/h2-4,9,14,18H,5-8,10-11H2,1H3,(H,19,21);1H
InChIKeyZJHIGMSVMRBHOP-UHFFFAOYSA-N
XLogP1.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 110283654
3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
CID 110283633
2-[4-(cyclopropylmethyl)-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 110282688
2-[4-(cyclobutylmethyl)-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 110283466
N-(2-methoxyethyl)-2-(4-methyl-3-oxopiperazin-2-yl)acetamide
CID 110282494
2-(4-benzyl-3-oxopiperazin-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110283183
N-[2-(dimethylamino)ethyl]-2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]acetamide;hydrochloride
CID 110282990
2-(4-benzyl-3-oxopiperazin-2-yl)-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 110283203
2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 110283954
2-[4-[(2-chlorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide;hydrochloride
CID 110283855
2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide;hydrochloride
CID 110283963
2-(4-benzyl-3-oxopiperazin-2-yl)-N-cyclopropylacetamide
CID 110283187

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride (CID 110283661) is 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride is COCCNC(=O)CC1NCCN(Cc2cccc(Br)c2)C1=O.Cl.
What is the InChIKey of 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride?
The InChIKey is ZJHIGMSVMRBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3.ClH/c1-23-8-6-19-15(21)10-14-16(22)20(7-5-18-14)11-12-3-2-4-13(17)9-12;/h2-4,9,14,18H,5-8,10-11H2,1H3,(H,19,21);1H.
What are the key properties of 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride?
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride has a molecular weight of 420.74 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride is sourced from PubChem (CID 110283661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).