2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C18H28N2O4S — CID 46631591

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(C)cc(OCCN(C)CC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H28N2O4S/c1-14-9-15(2)11-16(10-14)24-7-6-20(4)12-17(21)19-18(3)5-8-25(22,23)13-18/h9-11H,5-8,12-13H2,1-4H3,(H,19,21)
InChIKeyPALWGCHRWPPTOO-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.31
Rot. Bonds7

About 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 46631591) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID46631591
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(C)cc(OCCN(C)CC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H28N2O4S/c1-14-9-15(2)11-16(10-14)24-7-6-20(4)12-17(21)19-18(3)5-8-25(22,23)13-18/h9-11H,5-8,12-13H2,1-4H3,(H,19,21)
InChIKeyPALWGCHRWPPTOO-UHFFFAOYSA-N
XLogP1.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46614584
2-[3-aminopropyl(methyl)amino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 81492930
2-(dibenzylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78761765
2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197672
ethyl 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]acetate
CID 60676948
4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8571377
N-(1-cyanocyclohexyl)-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]acetamide
CID 18094806
3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 47024244
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880581
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
4-methyl-2-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzamide
CID 31522879

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 46631591) is 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is Cc1cc(C)cc(OCCN(C)CC(=O)NC2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PALWGCHRWPPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-14-9-15(2)11-16(10-14)24-7-6-20(4)12-17(21)19-18(3)5-8-25(22,23)13-18/h9-11H,5-8,12-13H2,1-4H3,(H,19,21).
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 368.50 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 46631591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).