2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C23H31N2O2S+ — CID 8969620

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(SCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C23H30N2O2S/c1-2-27-21-10-12-22(13-11-21)28-18-23(26)24-16-19-8-4-5-9-20(19)17-25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,24,26)/p+1
InChIKeyDXZBOQGJLZWKEO-UHFFFAOYSA-O
MW399.58 g/mol
LogP3.06
Rot. Bonds9

About 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8969620) has the molecular formula C23H31N2O2S+ and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID8969620
Molecular FormulaC23H31N2O2S+
Molecular Weight399.58 g/mol
Exact Mass399.21
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(SCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C23H30N2O2S/c1-2-27-21-10-12-22(13-11-21)28-18-23(26)24-16-19-8-4-5-9-20(19)17-25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,24,26)/p+1
InChIKeyDXZBOQGJLZWKEO-UHFFFAOYSA-O
XLogP3.06
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969492
2-(4-ethoxyphenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32603483
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142848
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
2-(4-methoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9069058
2-(4-ethoxyphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 9401109
2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142635
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
2-(4-ethoxyphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545376
2-(4-ethoxyphenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 85007833
2-(4-ethoxyphenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 55376080

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 8969620) is 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is CCOc1ccc(SCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is DXZBOQGJLZWKEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O2S/c1-2-27-21-10-12-22(13-11-21)28-18-23(26)24-16-19-8-4-5-9-20(19)17-25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,24,26)/p+1.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 399.58 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8969620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).