N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

C18H27N3O4S — CID 108964784

IUPACN-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCN(C)c1ccc(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H27N3O4S/c1-18(2,17(23)21(5)15-10-11-26(24,25)12-15)16(22)19-13-6-8-14(9-7-13)20(3)4/h6-9,15H,10-12H2,1-5H3,(H,19,22)
InChIKeyIWRZWRGIYKHVJV-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.36
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (PubChem CID 108964784) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
PubChem CID108964784
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCN(C)c1ccc(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H27N3O4S/c1-18(2,17(23)21(5)15-10-11-26(24,25)12-15)16(22)19-13-6-8-14(9-7-13)20(3)4/h6-9,15H,10-12H2,1-5H3,(H,19,22)
InChIKeyIWRZWRGIYKHVJV-UHFFFAOYSA-N
XLogP1.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
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-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964740
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149268
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (CID 108964784) is N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is CN(C)c1ccc(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The InChIKey is IWRZWRGIYKHVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-18(2,17(23)21(5)15-10-11-26(24,25)12-15)16(22)19-13-6-8-14(9-7-13)20(3)4/h6-9,15H,10-12H2,1-5H3,(H,19,22).
What are the key properties of N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide has a molecular weight of 381.50 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is sourced from PubChem (CID 108964784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).