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

C22H28N2O4S — CID 662327

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-4-10-21(11-5-17)28-15-22(25)24(20-12-13-29(26,27)16-20)14-18-6-8-19(9-7-18)23(2)3/h4-11,20H,12-16H2,1-3H3
InChIKeyWZOQNISXDPKCLN-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.66
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 662327) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
PubChem CID662327
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-4-10-21(11-5-17)28-15-22(25)24(20-12-13-29(26,27)16-20)14-18-6-8-19(9-7-18)23(2)3/h4-11,20H,12-16H2,1-3H3
InChIKeyWZOQNISXDPKCLN-UHFFFAOYSA-N
XLogP2.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.66
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-(4-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide (CID 662327) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The InChIKey is WZOQNISXDPKCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-4-10-21(11-5-17)28-15-22(25)24(20-12-13-29(26,27)16-20)14-18-6-8-19(9-7-18)23(2)3/h4-11,20H,12-16H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 416.54 g/mol, XLogP of 2.66, 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-(4-methylphenoxy)acetamide is sourced from PubChem (CID 662327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).