2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one

C17H27NO4S — CID 67924003

IUPAC2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
SMILESCOCCN(CCOC)C(C)(C)C(=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C17H27NO4S/c1-17(2,18(10-12-21-3)11-13-22-4)16(19)14-6-8-15(9-7-14)23(5)20/h6-9H,10-13H2,1-5H3
InChIKeyPPBLHDNVERXWRS-UHFFFAOYSA-N
MW341.47 g/mol
LogP1.98
Rot. Bonds10

About 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one

2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one (PubChem CID 67924003) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
PubChem CID67924003
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
SMILESCOCCN(CCOC)C(C)(C)C(=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C17H27NO4S/c1-17(2,18(10-12-21-3)11-13-22-4)16(19)14-6-8-15(9-7-14)23(5)20/h6-9H,10-13H2,1-5H3
InChIKeyPPBLHDNVERXWRS-UHFFFAOYSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[bis(2-methoxyethyl)amino]-1-[4-[[4-[2-[bis(2-methoxyethyl)amino]-2-methylpropanoyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 141225663
2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
CID 54102066
1-[4-[4-[2-[bis(2-methoxyethyl)amino]-2-methylpropanoyl]phenoxy]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866835
2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one
CID 23325591
2-(dibutylamino)-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 19879504
(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
CID 94867556
1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene
CID 97088520
2-(diethylamino)-2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 79053644
2-(dibutylamino)-1-[4-[[4-[2-(dibutylamino)-2-methylpropanoyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 141225671
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
N-(4-methoxyphenyl)-4-methylsulfinylbenzamide
CID 51191498

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
The IUPAC name of 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one (CID 67924003) is 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one.
What is the SMILES notation for 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
The canonical SMILES for 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one is COCCN(CCOC)C(C)(C)C(=O)c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
The InChIKey is PPBLHDNVERXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-17(2,18(10-12-21-3)11-13-22-4)16(19)14-6-8-15(9-7-14)23(5)20/h6-9H,10-13H2,1-5H3.
What are the key properties of 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one has a molecular weight of 341.47 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one is sourced from PubChem (CID 67924003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).