3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide

C22H28N2O6S — CID 2933269

IUPAC3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C22H28N2O6S/c1-27-15-5-7-17(19(13-15)29-3)23-21(25)9-11-31-12-10-22(26)24-18-8-6-16(28-2)14-20(18)30-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGYHPUEIGMMJWDZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.81
Rot. Bonds12

About 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide

3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide (PubChem CID 2933269) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
PubChem CID2933269
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C22H28N2O6S/c1-27-15-5-7-17(19(13-15)29-3)23-21(25)9-11-31-12-10-22(26)24-18-8-6-16(28-2)14-20(18)30-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGYHPUEIGMMJWDZ-UHFFFAOYSA-N
XLogP3.81
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethoxyphenyl)-5-hydroxypentanamide
CID 79019431
N-(2,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)propanamide
CID 26692146
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234
N-[3-(2,4-dimethoxyanilino)-3-oxopropyl]-2-methylpropanamide
CID 50875892
N-(2,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)propanamide
CID 110689020
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
N-(2,4-dimethoxyphenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23746050
N-(2,4-dimethoxyphenyl)-3-(2-methylpropoxy)propanamide
CID 38956787
N-(2,4-dimethoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 863139
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide?
The IUPAC name of 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide (CID 2933269) is 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide?
The InChIKey is GYHPUEIGMMJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-27-15-5-7-17(19(13-15)29-3)23-21(25)9-11-31-12-10-22(26)24-18-8-6-16(28-2)14-20(18)30-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide?
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide has a molecular weight of 448.54 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 2933269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).