2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C16H23BrFN3O2 — CID 51239949

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H23BrFN3O2/c1-23-9-4-19-16(22)12-21-7-5-20(6-8-21)11-13-2-3-14(17)10-15(13)18/h2-3,10H,4-9,11-12H2,1H3,(H,19,22)
InChIKeyHZKVRSSIYOWXJO-UHFFFAOYSA-N
MW388.28 g/mol
LogP1.47
Rot. Bonds7

About 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 51239949) has the molecular formula C16H23BrFN3O2 and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID51239949
Molecular FormulaC16H23BrFN3O2
Molecular Weight388.28 g/mol
Exact Mass387.10
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H23BrFN3O2/c1-23-9-4-19-16(22)12-21-7-5-20(6-8-21)11-13-2-3-14(17)10-15(13)18/h2-3,10H,4-9,11-12H2,1H3,(H,19,22)
InChIKeyHZKVRSSIYOWXJO-UHFFFAOYSA-N
XLogP1.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
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-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111977490
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 31001529
N-(2-methoxyethyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 31001505
2-[4-[2-(4-bromophenyl)-2-methylpropanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78884059
N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 78894352
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 46056186
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 36851040
N-(2-methoxyethyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 33034393
2-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 86929499
2-[4-[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 24507226
5-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 113219434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 51239949) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is HZKVRSSIYOWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN3O2/c1-23-9-4-19-16(22)12-21-7-5-20(6-8-21)11-13-2-3-14(17)10-15(13)18/h2-3,10H,4-9,11-12H2,1H3,(H,19,22).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 388.28 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 51239949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).