N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide

C19H28N2O5S — CID 108965272

IUPACN-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
SMILESCCOc1ccc(NC(=O)C(C)(C)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H28N2O5S/c1-5-21(15-11-12-27(24,25)13-15)18(23)19(3,4)17(22)20-14-7-9-16(10-8-14)26-6-2/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,22)
InChIKeyUMAKNJAOSLMUIT-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.09
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide

N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide (PubChem CID 108965272) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
PubChem CID108965272
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
SMILESCCOc1ccc(NC(=O)C(C)(C)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H28N2O5S/c1-5-21(15-11-12-27(24,25)13-15)18(23)19(3,4)17(22)20-14-7-9-16(10-8-14)26-6-2/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,22)
InChIKeyUMAKNJAOSLMUIT-UHFFFAOYSA-N
XLogP2.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
CID 108965235
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
CID 108957229
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
N-cyclopropyl-N'-(4-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108957501
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[2-(4-ethoxyphenyl)-2-oxoethyl]acetamide
CID 102566256
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide (CID 108965272) is N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide is CCOc1ccc(NC(=O)C(C)(C)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide?
The InChIKey is UMAKNJAOSLMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-21(15-11-12-27(24,25)13-15)18(23)19(3,4)17(22)20-14-7-9-16(10-8-14)26-6-2/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide?
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide has a molecular weight of 396.51 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 108965272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).