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

C26H27BrN2O2 — CID 19325231

IUPAC[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc(Br)cc4)c3)CC2)c1
InChIInChI=1S/C26H27BrN2O2/c1-20-4-2-5-21(16-20)18-28-12-14-29(15-13-28)26(30)23-7-3-6-22(17-23)19-31-25-10-8-24(27)9-11-25/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyZSOLEZMJCKKKAU-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.29
Rot. Bonds6

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

[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19325231) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19325231
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc(Br)cc4)c3)CC2)c1
InChIInChI=1S/C26H27BrN2O2/c1-20-4-2-5-21(16-20)18-28-12-14-29(15-13-28)26(30)23-7-3-6-22(17-23)19-31-25-10-8-24(27)9-11-25/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyZSOLEZMJCKKKAU-UHFFFAOYSA-N
XLogP5.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19325302
[3-[(2-methoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325253
(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
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19323563
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19297363
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 55890801
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
(4-methoxyphenyl)-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46666074

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19325231) is [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc(Br)cc4)c3)CC2)c1.
What is the InChIKey of [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZSOLEZMJCKKKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2/c1-20-4-2-5-21(16-20)18-28-12-14-29(15-13-28)26(30)23-7-3-6-22(17-23)19-31-25-10-8-24(27)9-11-25/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 479.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19325231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).