3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide

C21H25BrFN3O — CID 55715109

IUPAC3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C21H25BrFN3O/c1-2-25-7-9-26(10-8-25)15-17-6-4-3-5-16(17)14-24-21(27)18-11-19(22)13-20(23)12-18/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,24,27)
InChIKeyBVLPYDKZEQJMBZ-UHFFFAOYSA-N
MW434.35 g/mol
LogP3.66
Rot. Bonds6

About 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide

3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide (PubChem CID 55715109) has the molecular formula C21H25BrFN3O and a molecular weight of 434.35 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
PubChem CID55715109
Molecular FormulaC21H25BrFN3O
Molecular Weight434.35 g/mol
Exact Mass433.12
IUPAC Name3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C21H25BrFN3O/c1-2-25-7-9-26(10-8-25)15-17-6-4-3-5-16(17)14-24-21(27)18-11-19(22)13-20(23)12-18/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,24,27)
InChIKeyBVLPYDKZEQJMBZ-UHFFFAOYSA-N
XLogP3.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 46474128
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
CID 55664630
3-bromo-5-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 110410177
3-bromo-5-fluoro-N-[[2-(methanesulfonamido)phenyl]methyl]benzamide
CID 46476520
6-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 55664568
3-bromo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481167
5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide
CID 55743560
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-5-fluorobenzamide
CID 63529302
3-fluoro-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 111520313
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 98732284
3,5-dibromo-N-[(2-hydroxyphenyl)methyl]benzamide
CID 103909337

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide (CID 55715109) is 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide is CCN1CCN(Cc2ccccc2CNC(=O)c2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide?
The InChIKey is BVLPYDKZEQJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O/c1-2-25-7-9-26(10-8-25)15-17-6-4-3-5-16(17)14-24-21(27)18-11-19(22)13-20(23)12-18/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,24,27).
What are the key properties of 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide?
3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide has a molecular weight of 434.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide is sourced from PubChem (CID 55715109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).