2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C14H20N2O3S — CID 79876298

IUPAC2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCNC(C)c1cccc(N2C(=O)C(C)(C)S2(=O)=O)c1
InChIInChI=1S/C14H20N2O3S/c1-5-15-10(2)11-7-6-8-12(9-11)16-13(17)14(3,4)20(16,18)19/h6-10,15H,5H2,1-4H3
InChIKeyZGUUJRAKXXGOFN-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.81
Rot. Bonds4

About 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79876298) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79876298
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCNC(C)c1cccc(N2C(=O)C(C)(C)S2(=O)=O)c1
InChIInChI=1S/C14H20N2O3S/c1-5-15-10(2)11-7-6-8-12(9-11)16-13(17)14(3,4)20(16,18)19/h6-10,15H,5H2,1-4H3
InChIKeyZGUUJRAKXXGOFN-UHFFFAOYSA-N
XLogP1.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 65295071
3-[3-[1-(ethylamino)ethyl]phenyl]-1H-imidazol-2-one
CID 103124633
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde
CID 106913689
1-[3-(3,5-diethylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 82694896
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 79875276
N-ethyl-1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanamine
CID 79678083
4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one
CID 79875083
N-ethyl-1-(3-indazol-1-ylphenyl)ethanamine
CID 79170940
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylpropanamide
CID 43507815
[3-[1-(ethylamino)ethyl]phenyl]methanol
CID 115776701
(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 164536372
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylbutanamide
CID 43507836

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79876298) is 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCNC(C)c1cccc(N2C(=O)C(C)(C)S2(=O)=O)c1.
What is the InChIKey of 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is ZGUUJRAKXXGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-15-10(2)11-7-6-8-12(9-11)16-13(17)14(3,4)20(16,18)19/h6-10,15H,5H2,1-4H3.
What are the key properties of 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 296.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79876298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).