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

C13H18N2O3S — CID 79886057

IUPAC2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCNCc1cccc(N2C(=O)C(C)(C)S2(=O)=O)c1
InChIInChI=1S/C13H18N2O3S/c1-4-14-9-10-6-5-7-11(8-10)15-12(16)13(2,3)19(15,17)18/h5-8,14H,4,9H2,1-3H3
InChIKeyMKYDJVGXAHYDMW-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.25
Rot. Bonds4

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

2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886057) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886057
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCNCc1cccc(N2C(=O)C(C)(C)S2(=O)=O)c1
InChIInChI=1S/C13H18N2O3S/c1-4-14-9-10-6-5-7-11(8-10)15-12(16)13(2,3)19(15,17)18/h5-8,14H,4,9H2,1-3H3
InChIKeyMKYDJVGXAHYDMW-UHFFFAOYSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(ethylaminomethyl)phenyl]pyrrolidine-2,5-dione
CID 61351324
3-[3-(ethylaminomethyl)phenyl]-1,3-oxazinan-2-one
CID 61349238
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
[3-(ethylaminomethyl)phenyl] hypochlorite
CID 163518139
3-(ethylaminomethyl)benzaldehyde
CID 90105279
N-[(3-nitrosophenyl)methyl]ethanamine
CID 89069550
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409816
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
[3-(ethylaminomethyl)phenyl]boronic acid
CID 46785556

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886057) is 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCNCc1cccc(N2C(=O)C(C)(C)S2(=O)=O)c1.
What is the InChIKey of 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is MKYDJVGXAHYDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-14-9-10-6-5-7-11(8-10)15-12(16)13(2,3)19(15,17)18/h5-8,14H,4,9H2,1-3H3.
What are the key properties of 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 282.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylaminomethyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).