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

C17H23BrN2O2+2 — CID 6961721

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccco3)CC2)cc1Br
InChIInChI=1S/C17H21BrN2O2/c1-21-17-5-4-14(11-16(17)18)12-19-6-8-20(9-7-19)13-15-3-2-10-22-15/h2-5,10-11H,6-9,12-13H2,1H3/p+2
InChIKeyKAJNRMNCVMKRNN-UHFFFAOYSA-P
MW367.29 g/mol
LogP0.53
Rot. Bonds5

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

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium (PubChem CID 6961721) has the molecular formula C17H23BrN2O2+2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
PubChem CID6961721
Molecular FormulaC17H23BrN2O2+2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccco3)CC2)cc1Br
InChIInChI=1S/C17H21BrN2O2/c1-21-17-5-4-14(11-16(17)18)12-19-6-8-20(9-7-19)13-15-3-2-10-22-15/h2-5,10-11H,6-9,12-13H2,1H3/p+2
InChIKeyKAJNRMNCVMKRNN-UHFFFAOYSA-P
XLogP0.53
TPSA31.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 4741925
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid
CID 23996130
1-(3-bromo-4-methoxyphenyl)-4-(furan-2-yl)butan-2-ol
CID 105082155
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
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
2-[(3,4-dimethoxyphenyl)methyl]furan
CID 71735507
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6982173
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-(furan-2-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium (CID 6961721) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccco3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
The InChIKey is KAJNRMNCVMKRNN-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H21BrN2O2/c1-21-17-5-4-14(11-16(17)18)12-19-6-8-20(9-7-19)13-15-3-2-10-22-15/h2-5,10-11H,6-9,12-13H2,1H3/p+2.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium has a molecular weight of 367.29 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 6961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).