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

C25H25BrN2O2 — CID 19289234

IUPAC(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H25BrN2O2/c26-23-10-5-11-24(17-23)30-19-21-8-4-9-22(16-21)25(29)28-14-12-27(13-15-28)18-20-6-2-1-3-7-20/h1-11,16-17H,12-15,18-19H2
InChIKeyDQBBCBMJDYAPKZ-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.99
Rot. Bonds6

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

(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone (PubChem CID 19289234) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
PubChem CID19289234
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H25BrN2O2/c26-23-10-5-11-24(17-23)30-19-21-8-4-9-22(16-21)25(29)28-14-12-27(13-15-28)18-20-6-2-1-3-7-20/h1-11,16-17H,12-15,18-19H2
InChIKeyDQBBCBMJDYAPKZ-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323572
[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-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333710
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
(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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone (CID 19289234) is (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone is O=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone?
The InChIKey is DQBBCBMJDYAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c26-23-10-5-11-24(17-23)30-19-21-8-4-9-22(16-21)25(29)28-14-12-27(13-15-28)18-20-6-2-1-3-7-20/h1-11,16-17H,12-15,18-19H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone?
(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone has a molecular weight of 465.39 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19289234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).