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

C21H25BrFN3O — CID 174367800

IUPACN-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(CN2CCN(c3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C21H25BrFN3O/c1-16(27)24-9-8-17-2-4-18(5-3-17)15-25-10-12-26(13-11-25)21-7-6-19(23)14-20(21)22/h2-7,14H,8-13,15H2,1H3,(H,24,27)
InChIKeyFWFQOJRSXCOSCF-UHFFFAOYSA-N
MW434.35 g/mol
LogP3.59
Rot. Bonds6

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

N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 174367800) has the molecular formula C21H25BrFN3O and a molecular weight of 434.35 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
PubChem CID174367800
Molecular FormulaC21H25BrFN3O
Molecular Weight434.35 g/mol
Exact Mass433.12
IUPAC NameN-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(CN2CCN(c3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C21H25BrFN3O/c1-16(27)24-9-8-17-2-4-18(5-3-17)15-25-10-12-26(13-11-25)21-7-6-19(23)14-20(21)22/h2-7,14H,8-13,15H2,1H3,(H,24,27)
InChIKeyFWFQOJRSXCOSCF-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-[[4-(4-fluoro-2-propan-2-ylphenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide;hydrochloride
CID 174378267
N-[2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide;hydrochloride
CID 174377053
N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 142872622
N-[2-[4-[[4-[3-(aminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 174378709
N-[2-(2-bromo-5-fluorophenyl)ethyl]acetamide
CID 66717796
tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 130303205
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 18423009
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 38516128
N-[2-[2-amino-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethyl]acetamide
CID 174432133
N-[[2-amino-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide
CID 18423147

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide (CID 174367800) is N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(CN2CCN(c3ccc(F)cc3Br)CC2)cc1.
What is the InChIKey of N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is FWFQOJRSXCOSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O/c1-16(27)24-9-8-17-2-4-18(5-3-17)15-25-10-12-26(13-11-25)21-7-6-19(23)14-20(21)22/h2-7,14H,8-13,15H2,1H3,(H,24,27).
What are the key properties of N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide?
N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 434.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 174367800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).