1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium

C16H21N2OS+ — CID 6940058

IUPAC1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C16H20N2OS/c1-19-16-5-3-2-4-15(16)18-9-7-17(8-10-18)12-14-6-11-20-13-14/h2-6,11,13H,7-10,12H2,1H3/p+1
InChIKeyWYWZGBZCYGPUTL-UHFFFAOYSA-O
MW289.42 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium

1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium (PubChem CID 6940058) has the molecular formula C16H21N2OS+ and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
PubChem CID6940058
Molecular FormulaC16H21N2OS+
Molecular Weight289.42 g/mol
Exact Mass289.14
IUPAC Name1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C16H20N2OS/c1-19-16-5-3-2-4-15(16)18-9-7-17(8-10-18)12-14-6-11-20-13-14/h2-6,11,13H,7-10,12H2,1H3/p+1
InChIKeyWYWZGBZCYGPUTL-UHFFFAOYSA-O
XLogP1.66
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-(2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium
CID 6944083
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6982995
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium (CID 6940058) is 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium is COc1ccccc1N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium?
The InChIKey is WYWZGBZCYGPUTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2OS/c1-19-16-5-3-2-4-15(16)18-9-7-17(8-10-18)12-14-6-11-20-13-14/h2-6,11,13H,7-10,12H2,1H3/p+1.
What are the key properties of 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium?
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium has a molecular weight of 289.42 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 6940058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).