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

C24H32N2O4S — CID 3851747

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H32N2O4S/c1-18(2)20-7-11-23(12-8-20)30-16-24(27)26(22-13-14-31(28,29)17-22)15-19-5-9-21(10-6-19)25(3)4/h5-12,18,22H,13-17H2,1-4H3
InChIKeyLNDPWIHENPHLMN-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.47
Rot. Bonds8

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

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 3851747) 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-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID3851747
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H32N2O4S/c1-18(2)20-7-11-23(12-8-20)30-16-24(27)26(22-13-14-31(28,29)17-22)15-19-5-9-21(10-6-19)25(3)4/h5-12,18,22H,13-17H2,1-4H3
InChIKeyLNDPWIHENPHLMN-UHFFFAOYSA-N
XLogP3.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.47
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

N1-(4-isopropylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 2744127
US9586900, Example 104
CID 73291734
2-(4-bromophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 662738
2-(4-tert-Butylphenoxy)-N-((1R)-1-{4-[(methylsulfonyl)amino]phenyl}ethyl)acetamide
CID 11682865
2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide
CID 24784699
US9586900, Example 105
CID 89996639
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methylphenoxy)acetamide
CID 662327
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 662867
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
N-(4-Methoxyphenyl)-2-[4-(propan-2-YL)phenoxy]-N-[(thiophen-2-YL)methyl]acetamide
CID 16015936

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide (CID 3851747) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(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-propan-2-ylphenoxy)acetamide?
The InChIKey is LNDPWIHENPHLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-18(2)20-7-11-23(12-8-20)30-16-24(27)26(22-13-14-31(28,29)17-22)15-19-5-9-21(10-6-19)25(3)4/h5-12,18,22H,13-17H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 444.60 g/mol, XLogP of 3.47, 8 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-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 3851747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).