1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine

C20H25BrN2O2 — CID 1375737

IUPAC1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(Br)c(CN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H25BrN2O2/c1-24-19-12-17(18(21)13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyYVQXLUFOXHPKBN-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.78
Rot. Bonds6

About 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine

1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine (PubChem CID 1375737) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
PubChem CID1375737
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(Br)c(CN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H25BrN2O2/c1-24-19-12-17(18(21)13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyYVQXLUFOXHPKBN-UHFFFAOYSA-N
XLogP3.78
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2845354
1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 27658453
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine (CID 1375737) is 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine is COc1cc(Br)c(CN2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine?
The InChIKey is YVQXLUFOXHPKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-24-19-12-17(18(21)13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine?
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine has a molecular weight of 405.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 1375737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).