2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone

C20H31N2O3+ — CID 6952660

IUPAC2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CC[NH+]([C@H]3CCCC[C@@H]3C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-16-5-3-4-6-19(16)21-11-13-22(14-12-21)20(23)15-25-18-9-7-17(24-2)8-10-18/h7-10,16,19H,3-6,11-15H2,1-2H3/p+1/t16-,19-/m0/s1
InChIKeySKUSXVFPLNSWDB-LPHOPBHVSA-O
MW347.48 g/mol
LogP1.38
Rot. Bonds5

About 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 6952660) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone
PubChem CID6952660
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Name2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CC[NH+]([C@H]3CCCC[C@@H]3C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-16-5-3-4-6-19(16)21-11-13-22(14-12-21)20(23)15-25-18-9-7-17(24-2)8-10-18/h7-10,16,19H,3-6,11-15H2,1-2H3/p+1/t16-,19-/m0/s1
InChIKeySKUSXVFPLNSWDB-LPHOPBHVSA-O
XLogP1.38
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
CID 17385060
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
3-[1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42160228
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 7203954
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone (CID 6952660) is 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone is COc1ccc(OCC(=O)N2CC[NH+]([C@H]3CCCC[C@@H]3C)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is SKUSXVFPLNSWDB-LPHOPBHVSA-O. The full InChI is InChI=1S/C20H30N2O3/c1-16-5-3-4-6-19(16)21-11-13-22(14-12-21)20(23)15-25-18-9-7-17(24-2)8-10-18/h7-10,16,19H,3-6,11-15H2,1-2H3/p+1/t16-,19-/m0/s1.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 347.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 6952660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).