[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

C25H24BrClN2O2 — CID 19323572

IUPAC[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H24BrClN2O2/c26-22-7-3-9-24(16-22)31-18-20-5-1-6-21(14-20)25(30)29-12-10-28(11-13-29)17-19-4-2-8-23(27)15-19/h1-9,14-16H,10-13,17-18H2
InChIKeyBOOFUJVJEDSIGC-UHFFFAOYSA-N
MW499.84 g/mol
LogP5.64
Rot. Bonds6

About [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19323572) has the molecular formula C25H24BrClN2O2 and a molecular weight of 499.84 g/mol. Its IUPAC name is [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19323572
Molecular FormulaC25H24BrClN2O2
Molecular Weight499.84 g/mol
Exact Mass498.07
IUPAC Name[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H24BrClN2O2/c26-22-7-3-9-24(16-22)31-18-20-5-1-6-21(14-20)25(30)29-12-10-28(11-13-29)17-19-4-2-8-23(27)15-19/h1-9,14-16H,10-13,17-18H2
InChIKeyBOOFUJVJEDSIGC-UHFFFAOYSA-N
XLogP5.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327565
[3-[(3-bromophenoxy)methyl]phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572425
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19323563
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333710
(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
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 19323572) is [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BOOFUJVJEDSIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O2/c26-22-7-3-9-24(16-22)31-18-20-5-1-6-21(14-20)25(30)29-12-10-28(11-13-29)17-19-4-2-8-23(27)15-19/h1-9,14-16H,10-13,17-18H2.
What are the key properties of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 499.84 g/mol, XLogP of 5.64, 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-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19323572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).