2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide

C20H23BrFN3O — CID 171702418

IUPAC2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1CCN(Cc2cccc(Br)c2F)CC1
InChIInChI=1S/C20H23BrFN3O/c1-15-5-2-3-8-18(15)23-19(26)14-25-11-9-24(10-12-25)13-16-6-4-7-17(21)20(16)22/h2-8H,9-14H2,1H3,(H,23,26)
InChIKeyWONZJIMDBDKGTH-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.65
Rot. Bonds5

About 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide

2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 171702418) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID171702418
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1CCN(Cc2cccc(Br)c2F)CC1
InChIInChI=1S/C20H23BrFN3O/c1-15-5-2-3-8-18(15)23-19(26)14-25-11-9-24(10-12-25)13-16-6-4-7-17(21)20(16)22/h2-8H,9-14H2,1H3,(H,23,26)
InChIKeyWONZJIMDBDKGTH-UHFFFAOYSA-N
XLogP3.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 171702460
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
N-(2,3-dimethylphenyl)-2-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9435359
N-(2-methylphenyl)-2-(4-oxopiperidin-1-yl)acetamide
CID 24693967
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methylphenyl)acetamide
CID 43252636
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 17148996
N-(2-bromophenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 17217595
ethane;N-(2-methylphenyl)-2-piperazin-1-ylacetamide
CID 142082017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide (CID 171702418) is 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1CCN(Cc2cccc(Br)c2F)CC1.
What is the InChIKey of 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is WONZJIMDBDKGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-15-5-2-3-8-18(15)23-19(26)14-25-11-9-24(10-12-25)13-16-6-4-7-17(21)20(16)22/h2-8H,9-14H2,1H3,(H,23,26).
What are the key properties of 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide?
2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 420.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 171702418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).