2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C20H23BrFN3O — CID 32516891

IUPAC2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(Br)cc1
InChIInChI=1S/C20H23BrFN3O/c1-23(14-16-2-4-17(21)5-3-16)15-20(26)25-12-10-24(11-13-25)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3
InChIKeyDGUDVRASBNLAMN-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.37
Rot. Bonds5

About 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 32516891) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID32516891
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(Br)cc1
InChIInChI=1S/C20H23BrFN3O/c1-23(14-16-2-4-17(21)5-3-16)15-20(26)25-12-10-24(11-13-25)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3
InChIKeyDGUDVRASBNLAMN-UHFFFAOYSA-N
XLogP3.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 32516891) is 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is DGUDVRASBNLAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-23(14-16-2-4-17(21)5-3-16)15-20(26)25-12-10-24(11-13-25)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 420.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 32516891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).