(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid

C52H62BBrN4O2 — CID 158493660

IUPAC(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid
SMILESBrc1ccc(CN2CCN[C@H](Cc3ccccc3)C2)cc1.Cc1ccc(C)c(-c2ccc(CN3CCN[C@H](Cc4ccccc4)C3)cc2)c1.Cc1ccc(C)c(B(O)O)c1
InChIInChI=1S/C26H30N2.C18H21BrN2.C8H11BO2/c1-20-8-9-21(2)26(16-20)24-12-10-23(11-13-24)18-28-15-14-27-25(19-28)17-22-6-4-3-5-7-22;19-17-8-6-16(7-9-17)13-21-11-10-20-18(14-21)12-15-4-2-1-3-5-15;1-6-3-4-7(2)8(5-6)9(10)11/h3-13,16,25,27H,14-15,17-19H2,1-2H3;1-9,18,20H,10-14H2;3-5,10-11H,1-2H3/t25-;18-;/m11./s1
InChIKeyHIZWPQHATIQMNG-CAQJTBKNSA-N
MW865.81 g/mol
LogP8.44
Rot. Bonds10

About (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid

(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid (PubChem CID 158493660) has the molecular formula C52H62BBrN4O2 and a molecular weight of 865.81 g/mol. Its IUPAC name is (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid
PubChem CID158493660
Molecular FormulaC52H62BBrN4O2
Molecular Weight865.81 g/mol
Exact Mass864.41
IUPAC Name(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid
SMILESBrc1ccc(CN2CCN[C@H](Cc3ccccc3)C2)cc1.Cc1ccc(C)c(-c2ccc(CN3CCN[C@H](Cc4ccccc4)C3)cc2)c1.Cc1ccc(C)c(B(O)O)c1
InChIInChI=1S/C26H30N2.C18H21BrN2.C8H11BO2/c1-20-8-9-21(2)26(16-20)24-12-10-23(11-13-24)18-28-15-14-27-25(19-28)17-22-6-4-3-5-7-22;19-17-8-6-16(7-9-17)13-21-11-10-20-18(14-21)12-15-4-2-1-3-5-15;1-6-3-4-7(2)8(5-6)9(10)11/h3-13,16,25,27H,14-15,17-19H2,1-2H3;1-9,18,20H,10-14H2;3-5,10-11H,1-2H3/t25-;18-;/m11./s1
InChIKeyHIZWPQHATIQMNG-CAQJTBKNSA-N
XLogP8.44
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.81
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid?
The IUPAC name of (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid (CID 158493660) is (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid.
What is the SMILES notation for (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid?
The canonical SMILES for (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid is Brc1ccc(CN2CCN[C@H](Cc3ccccc3)C2)cc1.Cc1ccc(C)c(-c2ccc(CN3CCN[C@H](Cc4ccccc4)C3)cc2)c1.Cc1ccc(C)c(B(O)O)c1.
What is the InChIKey of (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid?
The InChIKey is HIZWPQHATIQMNG-CAQJTBKNSA-N. The full InChI is InChI=1S/C26H30N2.C18H21BrN2.C8H11BO2/c1-20-8-9-21(2)26(16-20)24-12-10-23(11-13-24)18-28-15-14-27-25(19-28)17-22-6-4-3-5-7-22;19-17-8-6-16(7-9-17)13-21-11-10-20-18(14-21)12-15-4-2-1-3-5-15;1-6-3-4-7(2)8(5-6)9(10)11/h3-13,16,25,27H,14-15,17-19H2,1-2H3;1-9,18,20H,10-14H2;3-5,10-11H,1-2H3/t25-;18-;/m11./s1.
What are the key properties of (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid?
(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid has a molecular weight of 865.81 g/mol, XLogP of 8.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 158493660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).