2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C19H22N3O2S+ — CID 4752826

IUPAC2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCOc1ccc2[nH+]c(SCC(=O)NCCc3ccccc3)[nH]c2c1
InChIInChI=1S/C19H21N3O2S/c1-2-24-15-8-9-16-17(12-15)22-19(21-16)25-13-18(23)20-11-10-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)(H,21,22)/p+1
InChIKeyQZOCDRCMASGAMJ-UHFFFAOYSA-O
MW356.47 g/mol
LogP2.83
Rot. Bonds8

About 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 4752826) has the molecular formula C19H22N3O2S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID4752826
Molecular FormulaC19H22N3O2S+
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCOc1ccc2[nH+]c(SCC(=O)NCCc3ccccc3)[nH]c2c1
InChIInChI=1S/C19H21N3O2S/c1-2-24-15-8-9-16-17(12-15)22-19(21-16)25-13-18(23)20-11-10-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)(H,21,22)/p+1
InChIKeyQZOCDRCMASGAMJ-UHFFFAOYSA-O
XLogP2.83
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71824995
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7661062
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135951232
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 3686573
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17263013
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
N-(2-phenylethyl)-2-(propylamino)acetamide
CID 54818782

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 4752826) is 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is CCOc1ccc2[nH+]c(SCC(=O)NCCc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is QZOCDRCMASGAMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O2S/c1-2-24-15-8-9-16-17(12-15)22-19(21-16)25-13-18(23)20-11-10-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)(H,21,22)/p+1.
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 356.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4752826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).