[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

C25H23BrCl2N2O2 — CID 19327565

IUPAC[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C25H23BrCl2N2O2/c26-20-6-2-7-21(15-20)32-17-18-4-1-5-19(14-18)25(31)30-12-10-29(11-13-30)16-22-23(27)8-3-9-24(22)28/h1-9,14-15H,10-13,16-17H2
InChIKeyDKAUWQFKQDYDRZ-UHFFFAOYSA-N
MW534.28 g/mol
LogP6.29
Rot. Bonds6

About [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327565) has the molecular formula C25H23BrCl2N2O2 and a molecular weight of 534.28 g/mol. Its IUPAC name is [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19327565
Molecular FormulaC25H23BrCl2N2O2
Molecular Weight534.28 g/mol
Exact Mass532.03
IUPAC Name[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C25H23BrCl2N2O2/c26-20-6-2-7-21(15-20)32-17-18-4-1-5-19(14-18)25(31)30-12-10-29(11-13-30)16-22-23(27)8-3-9-24(22)28/h1-9,14-15H,10-13,16-17H2
InChIKeyDKAUWQFKQDYDRZ-UHFFFAOYSA-N
XLogP6.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.28
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
CID 19289234
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323572
[3-[(3-bromophenoxy)methyl]phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572425
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333710
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19327565) is [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is DKAUWQFKQDYDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N2O2/c26-20-6-2-7-21(15-20)32-17-18-4-1-5-19(14-18)25(31)30-12-10-29(11-13-30)16-22-23(27)8-3-9-24(22)28/h1-9,14-15H,10-13,16-17H2.
What are the key properties of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 534.28 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).