N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide

C24H32N2O4S — CID 3791559

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C24H32N2O4S/c1-17-12-18(2)24(19(3)13-17)30-15-23(27)26(22-10-11-31(28,29)16-22)14-20-6-8-21(9-7-20)25(4)5/h6-9,12-13,22H,10-11,14-16H2,1-5H3
InChIKeyVCXZUUPTIJZFJZ-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.27
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide (PubChem CID 3791559) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
PubChem CID3791559
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C24H32N2O4S/c1-17-12-18(2)24(19(3)13-17)30-15-23(27)26(22-10-11-31(28,29)16-22)14-20-6-8-21(9-7-20)25(4)5/h6-9,12-13,22H,10-11,14-16H2,1-5H3
InChIKeyVCXZUUPTIJZFJZ-UHFFFAOYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.27
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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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818102
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide (CID 3791559) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide is Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
The InChIKey is VCXZUUPTIJZFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17-12-18(2)24(19(3)13-17)30-15-23(27)26(22-10-11-31(28,29)16-22)14-20-6-8-21(9-7-20)25(4)5/h6-9,12-13,22H,10-11,14-16H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide has a molecular weight of 444.60 g/mol, XLogP of 3.27, 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-(2,4,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 3791559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).