N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide

C21H26N2O4S — CID 663101

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
SMILESCN(C)c1ccc(CN(C(=O)COc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-22(2)18-10-8-17(9-11-18)14-23(19-12-13-28(25,26)16-19)21(24)15-27-20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3
InChIKeyLKHYMUULPYBASZ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.35
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide (PubChem CID 663101) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
PubChem CID663101
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
SMILESCN(C)c1ccc(CN(C(=O)COc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-22(2)18-10-8-17(9-11-18)14-23(19-12-13-28(25,26)16-19)21(24)15-27-20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3
InChIKeyLKHYMUULPYBASZ-UHFFFAOYSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide (CID 663101) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide is CN(C)c1ccc(CN(C(=O)COc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide?
The InChIKey is LKHYMUULPYBASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-22(2)18-10-8-17(9-11-18)14-23(19-12-13-28(25,26)16-19)21(24)15-27-20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide has a molecular weight of 402.52 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide is sourced from PubChem (CID 663101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).