1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium

C16H20BrN2O2+ — CID 6982995

IUPAC1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2ccc(Br)o2)CC1
InChIInChI=1S/C16H19BrN2O2/c1-20-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(17)21-13/h2-7H,8-12H2,1H3/p+1
InChIKeyGIZFLVPFYIYXHA-UHFFFAOYSA-O
MW352.25 g/mol
LogP1.96
Rot. Bonds4

About 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium

1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium (PubChem CID 6982995) has the molecular formula C16H20BrN2O2+ and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
PubChem CID6982995
Molecular FormulaC16H20BrN2O2+
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2ccc(Br)o2)CC1
InChIInChI=1S/C16H19BrN2O2/c1-20-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(17)21-13/h2-7H,8-12H2,1H3/p+1
InChIKeyGIZFLVPFYIYXHA-UHFFFAOYSA-O
XLogP1.96
TPSA30.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 42223850
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
1-(2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium
CID 6944083
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium (CID 6982995) is 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium is COc1ccccc1N1CC[NH+](Cc2ccc(Br)o2)CC1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The InChIKey is GIZFLVPFYIYXHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19BrN2O2/c1-20-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(17)21-13/h2-7H,8-12H2,1H3/p+1.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium has a molecular weight of 352.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 6982995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).