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

C22H28N2O5S — CID 7079618

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O5S/c1-23(2)18-10-8-17(9-11-18)14-24(19-12-13-30(26,27)16-19)22(25)15-29-21-7-5-4-6-20(21)28-3/h4-11,19H,12-16H2,1-3H3/t19-/m0/s1
InChIKeyGDUOUTACDKELPR-IBGZPJMESA-N
MW432.54 g/mol
LogP2.36
Rot. Bonds8

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

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 7079618) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
PubChem CID7079618
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O5S/c1-23(2)18-10-8-17(9-11-18)14-24(19-12-13-30(26,27)16-19)22(25)15-29-21-7-5-4-6-20(21)28-3/h4-11,19H,12-16H2,1-3H3/t19-/m0/s1
InChIKeyGDUOUTACDKELPR-IBGZPJMESA-N
XLogP2.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 3791559
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
CID 18817881
N-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 23605413
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide (CID 7079618) is N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is GDUOUTACDKELPR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-23(2)18-10-8-17(9-11-18)14-24(19-12-13-30(26,27)16-19)22(25)15-29-21-7-5-4-6-20(21)28-3/h4-11,19H,12-16H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 432.54 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 7079618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).