N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

C22H29N3O4S — CID 4202214

IUPACN-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1OCC
InChIInChI=1S/C22H29N3O4S/c1-5-28-18-12-11-16(13-19(18)29-6-2)23-21(26)14-25(3)15-22(27)24-17-9-7-8-10-20(17)30-4/h7-13H,5-6,14-15H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyHKTJKVFTQFRTBM-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.71
Rot. Bonds11

About N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (PubChem CID 4202214) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
PubChem CID4202214
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1OCC
InChIInChI=1S/C22H29N3O4S/c1-5-28-18-12-11-16(13-19(18)29-6-2)23-21(26)14-25(3)15-22(27)24-17-9-7-8-10-20(17)30-4/h7-13H,5-6,14-15H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyHKTJKVFTQFRTBM-UHFFFAOYSA-N
XLogP3.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-N'-[2-(methylthio)phenyl]urea
CID 970129
2-[(2-aminophenyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 972877
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 2441633
3-[(2-Aminophenyl)thio]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 2731588
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide
CID 4784017
N-(tert-Butylcarbamoyl-methyl)-N-cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 24792459
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 985723
Mafoprazine
CID 71241
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[(methylsulfonyl)phenylamino]propanami de
CID 3151136
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 645878

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (CID 4202214) is N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The InChIKey is HKTJKVFTQFRTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-5-28-18-12-11-16(13-19(18)29-6-2)23-21(26)14-25(3)15-22(27)24-17-9-7-8-10-20(17)30-4/h7-13H,5-6,14-15H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide has a molecular weight of 431.56 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 4202214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).