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

C22H28N2O4S — CID 78813348

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-23(2)19-6-4-17(5-7-19)15-24(20-8-10-21(28-3)11-9-20)22(25)14-18-12-13-29(26,27)16-18/h4-11,18H,12-16H2,1-3H3
InChIKeyBFXRZOJTGBCEAR-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.12
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 78813348) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide
PubChem CID78813348
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-23(2)19-6-4-17(5-7-19)15-24(20-8-10-21(28-3)11-9-20)22(25)14-18-12-13-29(26,27)16-18/h4-11,18H,12-16H2,1-3H3
InChIKeyBFXRZOJTGBCEAR-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 78814169
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 78837535
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272787
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-[[4-(dimethylamino)phenyl]methyl]-N-(4-methoxyphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 78845751
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methoxyphenyl)methyl-methylamino]-N-phenylacetamide
CID 8793233
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide (CID 78813348) is N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)CC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is BFXRZOJTGBCEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-23(2)19-6-4-17(5-7-19)15-24(20-8-10-21(28-3)11-9-20)22(25)14-18-12-13-29(26,27)16-18/h4-11,18H,12-16H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 3.12, 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-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 78813348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).