2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide

C22H30N3O2S+ — CID 9027893

IUPAC2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)NCCSc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2S/c1-2-27-21-11-7-6-10-20(21)25-15-13-24(14-16-25)18-22(26)23-12-17-28-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1
InChIKeyLNDHQXBUWBEJKA-UHFFFAOYSA-O
MW400.57 g/mol
LogP1.70
Rot. Bonds9

About 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide

2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 9027893) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID9027893
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)NCCSc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2S/c1-2-27-21-11-7-6-10-20(21)25-15-13-24(14-16-25)18-22(26)23-12-17-28-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1
InChIKeyLNDHQXBUWBEJKA-UHFFFAOYSA-O
XLogP1.70
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetohydrazide
CID 7060420
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8691425
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9028533
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703770
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8703554
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 9276329
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(3-cyanothiophen-2-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2406609
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 7417896
N-(2-cyclopentylpyrazol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9328321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide (CID 9027893) is 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide is CCOc1ccccc1N1CC[NH+](CC(=O)NCCSc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is LNDHQXBUWBEJKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-2-27-21-11-7-6-10-20(21)25-15-13-24(14-16-25)18-22(26)23-12-17-28-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1.
What are the key properties of 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 400.57 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 9027893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).