4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

C23H30N2O2S — CID 31545161

IUPAC4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCc1ccccc1NC(=O)CSCCCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C23H30N2O2S/c1-5-19-9-6-7-10-20(19)24-22(27)15-28-12-8-11-21(26)25-23-17(3)13-16(2)14-18(23)4/h6-7,9-10,13-14H,5,8,11-12,15H2,1-4H3,(H,24,27)(H,25,26)
InChIKeySKQFKPZQVZJOSK-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.26
Rot. Bonds9

About 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 31545161) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID31545161
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCc1ccccc1NC(=O)CSCCCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C23H30N2O2S/c1-5-19-9-6-7-10-20(19)24-22(27)15-28-12-8-11-21(26)25-23-17(3)13-16(2)14-18(23)4/h6-7,9-10,13-14H,5,8,11-12,15H2,1-4H3,(H,24,27)(H,25,26)
InChIKeySKQFKPZQVZJOSK-UHFFFAOYSA-N
XLogP5.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.26
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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Related Compounds

4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
N-(2-ethylphenyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]acetamide
CID 31543597
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
N-(2-ethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 8839292
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
N-(2-ethylphenyl)undecanamide
CID 5078439
N-(2-ethylphenyl)heptanamide
CID 4582103
4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31090265
N-naphthalen-2-yl-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylacetamide
CID 1322911
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
5-amino-N-(2-ethylphenyl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]triazole-4-carboxamide
CID 15990803

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (CID 31545161) is 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is CCc1ccccc1NC(=O)CSCCCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is SKQFKPZQVZJOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-5-19-9-6-7-10-20(19)24-22(27)15-28-12-8-11-21(26)25-23-17(3)13-16(2)14-18(23)4/h6-7,9-10,13-14H,5,8,11-12,15H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 398.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 31545161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).