N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide

C18H26N2O5S — CID 108964769

IUPACN-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
SMILESCCOc1ccccc1NC(=O)C(C)(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S/c1-5-25-15-9-7-6-8-14(15)19-16(21)18(2,3)17(22)20(4)13-10-11-26(23,24)12-13/h6-9,13H,5,10-12H2,1-4H3,(H,19,21)
InChIKeyCXMSDKDYPJHOER-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.70
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide

N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide (PubChem CID 108964769) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
PubChem CID108964769
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
SMILESCCOc1ccccc1NC(=O)C(C)(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S/c1-5-25-15-9-7-6-8-14(15)19-16(21)18(2,3)17(22)20(4)13-10-11-26(23,24)12-13/h6-9,13H,5,10-12H2,1-4H3,(H,19,21)
InChIKeyCXMSDKDYPJHOER-UHFFFAOYSA-N
XLogP1.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide 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

N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 46551960
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 7222858
N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964740
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethoxyphenyl)pyridine-4-carboxamide
CID 109173497
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethoxyphenyl)acetamide
CID 109001684
N-(2-ethoxyphenyl)-1,1-dioxothiane-4-carboxamide
CID 110860155

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide (CID 108964769) is N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide is CCOc1ccccc1NC(=O)C(C)(C)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide?
The InChIKey is CXMSDKDYPJHOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-5-25-15-9-7-6-8-14(15)19-16(21)18(2,3)17(22)20(4)13-10-11-26(23,24)12-13/h6-9,13H,5,10-12H2,1-4H3,(H,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide?
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide has a molecular weight of 382.48 g/mol, XLogP of 1.70, 6 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'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide is sourced from PubChem (CID 108964769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).