2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C20H27N2O3S+ — CID 9104944

IUPAC2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCCOc1ccc(OCC[NH+](C)CC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C20H26N2O3S/c1-4-24-16-9-11-17(12-10-16)25-14-13-22(2)15-20(23)21-18-7-5-6-8-19(18)26-3/h5-12H,4,13-15H2,1-3H3,(H,21,23)/p+1
InChIKeyKKFIBACVWBLEQO-UHFFFAOYSA-O
MW375.51 g/mol
LogP2.34
Rot. Bonds10

About 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9104944) has the molecular formula C20H27N2O3S+ and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9104944
Molecular FormulaC20H27N2O3S+
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCCOc1ccc(OCC[NH+](C)CC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C20H26N2O3S/c1-4-24-16-9-11-17(12-10-16)25-14-13-22(2)15-20(23)21-18-7-5-6-8-19(18)26-3/h5-12H,4,13-15H2,1-3H3,(H,21,23)/p+1
InChIKeyKKFIBACVWBLEQO-UHFFFAOYSA-O
XLogP2.34
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl-[2-(4-methylphenoxy)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104878
2-(2-fluorophenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166330
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(2-phenoxyethyl)azanium
CID 8797759
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799513
3-(4-fluorophenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 31891666
2-(2-fluorophenyl)sulfanylethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558868
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9104944) is 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CCOc1ccc(OCC[NH+](C)CC(=O)Nc2ccccc2SC)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is KKFIBACVWBLEQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O3S/c1-4-24-16-9-11-17(12-10-16)25-14-13-22(2)15-20(23)21-18-7-5-6-8-19(18)26-3/h5-12H,4,13-15H2,1-3H3,(H,21,23)/p+1.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 375.51 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).