1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

C20H27BrN2O+2 — CID 6981994

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(Br)cc1C[NH+]1CC[NH+](Cc2ccccc2C)CC1
InChIInChI=1S/C20H25BrN2O/c1-16-5-3-4-6-17(16)14-22-9-11-23(12-10-22)15-18-13-19(21)7-8-20(18)24-2/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyPIKHSBZMEUHSQC-UHFFFAOYSA-P
MW391.35 g/mol
LogP1.25
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6981994) has the molecular formula C20H27BrN2O+2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID6981994
Molecular FormulaC20H27BrN2O+2
Molecular Weight391.35 g/mol
Exact Mass390.13
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(Br)cc1C[NH+]1CC[NH+](Cc2ccccc2C)CC1
InChIInChI=1S/C20H25BrN2O/c1-16-5-3-4-6-17(16)14-22-9-11-23(12-10-22)15-18-13-19(21)7-8-20(18)24-2/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyPIKHSBZMEUHSQC-UHFFFAOYSA-P
XLogP1.25
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4753847
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
CID 6943194
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
5-bromo-2-methoxy-N-[(2-methylphenyl)methyl]aniline
CID 61060558
3-[(5-bromo-2-methoxyphenyl)methyl]-3-(2-methylphenyl)azetidine
CID 79460359
4-bromo-2-[3-bromo-2-(2-methylphenyl)propyl]-1-methoxybenzene
CID 79419172
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
CID 4753848
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596283
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (CID 6981994) is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is COc1ccc(Br)cc1C[NH+]1CC[NH+](Cc2ccccc2C)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is PIKHSBZMEUHSQC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25BrN2O/c1-16-5-3-4-6-17(16)14-22-9-11-23(12-10-22)15-18-13-19(21)7-8-20(18)24-2/h3-8,13H,9-12,14-15H2,1-2H3/p+2.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 391.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6981994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).