N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide

C22H28N2O4S — CID 663306

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-4-28-21-11-7-18(8-12-21)22(25)24(20-13-14-29(26,27)16-20)15-17-5-9-19(10-6-17)23(2)3/h5-12,20H,4,13-16H2,1-3H3
InChIKeyXYGRBMNOQNLRAZ-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.98
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide (PubChem CID 663306) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide
PubChem CID663306
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-4-28-21-11-7-18(8-12-21)22(25)24(20-13-14-29(26,27)16-20)15-17-5-9-19(10-6-17)23(2)3/h5-12,20H,4,13-16H2,1-3H3
InChIKeyXYGRBMNOQNLRAZ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
N-(4-Methylphenyl)-4-(propan-2-yloxy)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015899
N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}-4-methoxybenzamide
CID 2811596
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methylphenoxy)acetamide
CID 662327
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-2-furamide
CID 662362
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-methoxybenzamide
CID 662417
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3-methoxybenzamide
CID 662566
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3,4,5-trimethoxybenzamide
CID 662843
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
N-[4-(diethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5-trimethoxybenzamide
CID 664698
N-{2-[(2-furylmethyl)thio]ethyl}-4-[methyl(methylsulfonyl)amino]benzamide
CID 1728994
4-(Benzyl-methanesulfonyl-amino)-N-[2-(furan-2-ylmethylsulfanyl)-ethyl]-benzamide
CID 2289653

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide (CID 663306) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide is CCOc1ccc(C(=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)-4-ethoxybenzamide?
The InChIKey is XYGRBMNOQNLRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-28-21-11-7-18(8-12-21)22(25)24(20-13-14-29(26,27)16-20)15-17-5-9-19(10-6-17)23(2)3/h5-12,20H,4,13-16H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-ethoxybenzamide has a molecular weight of 416.54 g/mol, XLogP of 2.98, 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)-4-ethoxybenzamide is sourced from PubChem (CID 663306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).