1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

C20H27BrN2O+2 — CID 4755157

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3C)CC2)cc1Br
InChIInChI=1S/C20H25BrN2O/c1-16-5-3-4-6-18(16)15-23-11-9-22(10-12-23)14-17-7-8-20(24-2)19(21)13-17/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyUTXYBHUSZWJJHZ-UHFFFAOYSA-P
MW391.35 g/mol
LogP1.25
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755157) has the molecular formula C20H27BrN2O+2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID4755157
Molecular FormulaC20H27BrN2O+2
Molecular Weight391.35 g/mol
Exact Mass390.13
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3C)CC2)cc1Br
InChIInChI=1S/C20H25BrN2O/c1-16-5-3-4-6-18(16)15-23-11-9-22(10-12-23)14-17-7-8-20(24-2)19(21)13-17/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyUTXYBHUSZWJJHZ-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-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 6961721
1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6982173
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 11861509
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596283
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (CID 4755157) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccccc3C)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is UTXYBHUSZWJJHZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25BrN2O/c1-16-5-3-4-6-18(16)15-23-11-9-22(10-12-23)14-17-7-8-20(24-2)19(21)13-17/h3-8,13H,9-12,14-15H2,1-2H3/p+2.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
1-[(3-bromo-4-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-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).