3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide

C22H28N2O2S — CID 2165573

IUPAC3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C22H28N2O2S/c1-15-5-7-19(13-17(15)3)23-21(25)9-11-27-12-10-22(26)24-20-8-6-16(2)18(4)14-20/h5-8,13-14H,9-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyDUPVEBWDOYBBAE-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.01
Rot. Bonds8

About 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide

3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide (PubChem CID 2165573) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide
PubChem CID2165573
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C22H28N2O2S/c1-15-5-7-19(13-17(15)3)23-21(25)9-11-27-12-10-22(26)24-20-8-6-16(2)18(4)14-20/h5-8,13-14H,9-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyDUPVEBWDOYBBAE-UHFFFAOYSA-N
XLogP5.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
The IUPAC name of 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide (CID 2165573) is 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is DUPVEBWDOYBBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15-5-7-19(13-17(15)3)23-21(25)9-11-27-12-10-22(26)24-20-8-6-16(2)18(4)14-20/h5-8,13-14H,9-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 384.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 2165573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).