3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C20H33N3O3S — CID 109028692

IUPAC3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(CC)c1ccc(NCCC(=O)N(CC)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C20H33N3O3S/c1-5-22(6-2)17-8-9-19(16(4)14-17)21-12-10-20(24)23(7-3)18-11-13-27(25,26)15-18/h8-9,14,18,21H,5-7,10-13,15H2,1-4H3
InChIKeyXASVTMUCZDLFFH-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.68
Rot. Bonds9

About 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 109028692) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID109028692
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(CC)c1ccc(NCCC(=O)N(CC)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C20H33N3O3S/c1-5-22(6-2)17-8-9-19(16(4)14-17)21-12-10-20(24)23(7-3)18-11-13-27(25,26)15-18/h8-9,14,18,21H,5-7,10-13,15H2,1-4H3
InChIKeyXASVTMUCZDLFFH-UHFFFAOYSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989865
N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026566
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 112994308
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methyl-4-(4-methylphenyl)pentanamide
CID 110297646
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 112994303
ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
CID 109029114
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 109028692) is 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(CC)c1ccc(NCCC(=O)N(CC)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is XASVTMUCZDLFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-5-22(6-2)17-8-9-19(16(4)14-17)21-12-10-20(24)23(7-3)18-11-13-27(25,26)15-18/h8-9,14,18,21H,5-7,10-13,15H2,1-4H3.
What are the key properties of 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 395.57 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 109028692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).