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

C23H30N2O4S — CID 3762689

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H30N2O4S/c1-17-5-10-22(13-18(17)2)29-15-23(26)25(21-11-12-30(27,28)16-21)14-19-6-8-20(9-7-19)24(3)4/h5-10,13,21H,11-12,14-16H2,1-4H3
InChIKeyDGTJOMYUOOLRIE-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.96
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3762689) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3762689
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H30N2O4S/c1-17-5-10-22(13-18(17)2)29-15-23(26)25(21-11-12-30(27,28)16-21)14-19-6-8-20(9-7-19)24(3)4/h5-10,13,21H,11-12,14-16H2,1-4H3
InChIKeyDGTJOMYUOOLRIE-UHFFFAOYSA-N
XLogP2.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.96
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]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3762689) is N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is DGTJOMYUOOLRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-5-10-22(13-18(17)2)29-15-23(26)25(21-11-12-30(27,28)16-21)14-19-6-8-20(9-7-19)24(3)4/h5-10,13,21H,11-12,14-16H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 430.57 g/mol, XLogP of 2.96, 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]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3762689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).