2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate

C21H27NO3S — CID 117067116

IUPAC2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate
SMILESCCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1SC
InChIInChI=1S/C21H27NO3S/c1-4-22(5-2)15-16-25-20(23)21(24,17-11-7-6-8-12-17)18-13-9-10-14-19(18)26-3/h6-14,24H,4-5,15-16H2,1-3H3
InChIKeyBYNDSECCYXOACX-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.53
Rot. Bonds9

About 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate

2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate (PubChem CID 117067116) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate
PubChem CID117067116
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate
SMILESCCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1SC
InChIInChI=1S/C21H27NO3S/c1-4-22(5-2)15-16-25-20(23)21(24,17-11-7-6-8-12-17)18-13-9-10-14-19(18)26-3/h6-14,24H,4-5,15-16H2,1-3H3
InChIKeyBYNDSECCYXOACX-UHFFFAOYSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl 4-methyl-2,2-diphenylpentanoate
CID 10406675
2-(diethylamino)ethyl 2-hydroxy-4-methyl-2-phenylpentanoate;hydrochloride
CID 20833921
2-(diethylamino)ethyl 2-hydroxy-2-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate;hydrochloride
CID 138397138
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
2-[butyl(ethyl)amino]ethyl 2-methoxy-2,2-diphenylacetate
CID 17997
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315
cyclohexane;(2S)-1-[2-(diethylamino)ethoxy]-2-phenylpropan-2-ol
CID 143910685
ethyl 4-(diethylamino)-2-(methylamino)-2-phenylbutanoate
CID 116693533
2-(diethylamino)ethyl 2-iodo-2-methylpropanoate
CID 162508851
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate?
The IUPAC name of 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate (CID 117067116) is 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate?
The canonical SMILES for 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate is CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1SC.
What is the InChIKey of 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate?
The InChIKey is BYNDSECCYXOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-4-22(5-2)15-16-25-20(23)21(24,17-11-7-6-8-12-17)18-13-9-10-14-19(18)26-3/h6-14,24H,4-5,15-16H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate?
2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate has a molecular weight of 373.52 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate is sourced from PubChem (CID 117067116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).