2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C21H25BrFN3O2 — CID 26598791

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H25BrFN3O2/c1-24(14-16-13-17(22)7-8-20(16)28-2)15-21(27)26-11-9-25(10-12-26)19-6-4-3-5-18(19)23/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyDEYAXXIOWAATSB-UHFFFAOYSA-N
MW450.35 g/mol
LogP3.38
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 26598791) has the molecular formula C21H25BrFN3O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID26598791
Molecular FormulaC21H25BrFN3O2
Molecular Weight450.35 g/mol
Exact Mass449.11
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H25BrFN3O2/c1-24(14-16-13-17(22)7-8-20(16)28-2)15-21(27)26-11-9-25(10-12-26)19-6-4-3-5-18(19)23/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyDEYAXXIOWAATSB-UHFFFAOYSA-N
XLogP3.38
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 177313728
4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9103714
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8810512
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163693
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[methyl(3-phenylpropyl)amino]ethanone
CID 60509956
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 7417593
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 26598791) is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is COc1ccc(Br)cc1CN(C)CC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is DEYAXXIOWAATSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O2/c1-24(14-16-13-17(22)7-8-20(16)28-2)15-21(27)26-11-9-25(10-12-26)19-6-4-3-5-18(19)23/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 450.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26598791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).