N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide

C20H23BrFN3O — CID 39301758

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C20H23BrFN3O/c21-17-6-7-19(22)18(14-17)20(26)23-8-9-24-10-12-25(13-11-24)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26)
InChIKeyYXAOXTFVHDRUKJ-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide (PubChem CID 39301758) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
PubChem CID39301758
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C20H23BrFN3O/c21-17-6-7-19(22)18(14-17)20(26)23-8-9-24-10-12-25(13-11-24)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26)
InChIKeyYXAOXTFVHDRUKJ-UHFFFAOYSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-bromobenzamide
CID 14762566
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
5-bromo-2-fluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8545995
5-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443297
5-bromo-2-fluoro-N-(2-phenoxyethyl)benzamide
CID 17431359
5-bromo-2-fluoro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 24694264
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
5-bromo-2-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 60651347
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-2,6-difluorobenzamide
CID 42590040
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide (CID 39301758) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(Br)ccc1F.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide?
The InChIKey is YXAOXTFVHDRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c21-17-6-7-19(22)18(14-17)20(26)23-8-9-24-10-12-25(13-11-24)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide has a molecular weight of 420.33 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 N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide is sourced from PubChem (CID 39301758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).