N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide

C21H26N2O2S — CID 31090336

IUPACN-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-16-9-7-10-17(2)21(16)22-19(24)13-8-14-26-15-20(25)23(3)18-11-5-4-6-12-18/h4-7,9-12H,8,13-15H2,1-3H3,(H,22,24)
InChIKeyMVJGVZOJMICTCN-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.42
Rot. Bonds8

About N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide

N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide (PubChem CID 31090336) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide
PubChem CID31090336
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-16-9-7-10-17(2)21(16)22-19(24)13-8-14-26-15-20(25)23(3)18-11-5-4-6-12-18/h4-7,9-12H,8,13-15H2,1-3H3,(H,22,24)
InChIKeyMVJGVZOJMICTCN-UHFFFAOYSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
N'-methyl-N-(2-methyl-6-propan-2-ylphenyl)-N'-phenylpropanediamide
CID 108953169
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
CID 34503333
3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18289045
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide
CID 31090338
N-(2,6-dimethylphenyl)-2-[methyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 26619662
N-(2,6-dimethylphenyl)-4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfanyl]butanamide
CID 46575207
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 71878062
4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide
CID 19753031

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide (CID 31090336) is N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide is Cc1cccc(C)c1NC(=O)CCCSCC(=O)N(C)c1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide?
The InChIKey is MVJGVZOJMICTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-9-7-10-17(2)21(16)22-19(24)13-8-14-26-15-20(25)23(3)18-11-5-4-6-12-18/h4-7,9-12H,8,13-15H2,1-3H3,(H,22,24).
What are the key properties of N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide?
N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide has a molecular weight of 370.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide is sourced from PubChem (CID 31090336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).