[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium

C22H28N3O2S+ — CID 9043223

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium
SMILESC=CCSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H27N3O2S/c1-5-13-28-20-12-7-6-10-19(20)24-22(27)15-25(4)14-21(26)23-18-11-8-9-16(2)17(18)3/h5-12H,1,13-15H2,2-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyVWAOSHQNHJJTQX-UHFFFAOYSA-O
MW398.55 g/mol
LogP2.67
Rot. Bonds9

About [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium (PubChem CID 9043223) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium
PubChem CID9043223
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium
SMILESC=CCSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H27N3O2S/c1-5-13-28-20-12-7-6-10-19(20)24-22(27)15-25(4)14-21(26)23-18-11-8-9-16(2)17(18)3/h5-12H,1,13-15H2,2-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyVWAOSHQNHJJTQX-UHFFFAOYSA-O
XLogP2.67
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium 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

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287598
[2-(benzhydrylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9262013
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]azanium
CID 8553459
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9287748
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium (CID 9043223) is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium is C=CCSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1cccc(C)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium?
The InChIKey is VWAOSHQNHJJTQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-5-13-28-20-12-7-6-10-19(20)24-22(27)15-25(4)14-21(26)23-18-11-8-9-16(2)17(18)3/h5-12H,1,13-15H2,2-4H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium?
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium has a molecular weight of 398.55 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium is sourced from PubChem (CID 9043223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).