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

C21H26N2O4S — CID 662566

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H26N2O4S/c1-22(2)18-9-7-16(8-10-18)14-23(19-11-12-28(25,26)15-19)21(24)17-5-4-6-20(13-17)27-3/h4-10,13,19H,11-12,14-15H2,1-3H3
InChIKeyYCHIMGIVUFDBRN-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.59
Rot. Bonds6

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

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide (PubChem CID 662566) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide
PubChem CID662566
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H26N2O4S/c1-22(2)18-9-7-16(8-10-18)14-23(19-11-12-28(25,26)15-19)21(24)17-5-4-6-20(13-17)27-3/h4-10,13,19H,11-12,14-15H2,1-3H3
InChIKeyYCHIMGIVUFDBRN-UHFFFAOYSA-N
XLogP2.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.59
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

3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
Arylaminoethyl amide, 8l
CID 23648355
N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}-4-methoxybenzamide
CID 2811596
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-methoxybenzamide
CID 662417
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3,4,5-trimethoxybenzamide
CID 662843
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-ethoxybenzamide
CID 663306
N-[4-(diethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5-trimethoxybenzamide
CID 664698
3-methoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087165
4-methoxy-N-methyl-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]benzenesulfonamide
CID 1095434
N-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]-N-methylbenzamide
CID 3237396
3-butoxy-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 3620957

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide (CID 662566) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide is COc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide?
The InChIKey is YCHIMGIVUFDBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-22(2)18-9-7-16(8-10-18)14-23(19-11-12-28(25,26)15-19)21(24)17-5-4-6-20(13-17)27-3/h4-10,13,19H,11-12,14-15H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-methoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 2.59, 6 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)-3-methoxybenzamide is sourced from PubChem (CID 662566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).