N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide

C21H26N2O3S — CID 40689264

IUPACN-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H26N2O3S/c1-16-8-6-9-17(14-16)26-13-7-12-21(25)23(2)15-20(24)22-18-10-4-5-11-19(18)27-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,24)
InChIKeyPKVCAFBGRIMLBW-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.97
Rot. Bonds9

About N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide

N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide (PubChem CID 40689264) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide.

Molecular Properties

Compound NameN-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide
PubChem CID40689264
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H26N2O3S/c1-16-8-6-9-17(14-16)26-13-7-12-21(25)23(2)15-20(24)22-18-10-4-5-11-19(18)27-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,24)
InChIKeyPKVCAFBGRIMLBW-UHFFFAOYSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-phenoxybutanamide
CID 38764417
2-[methyl-[3-(3-methylphenoxy)propyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 8814616
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-naphthalen-1-yloxybutanamide
CID 55718491
2-[[2-(3,5-dimethylphenoxy)acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780054
3-methyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 9416961
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
N-(2-fluorophenyl)-3-(3-methylphenoxy)propanamide
CID 9413689
4-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19173643
2-[methyl-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 2574524
N-[2-(dimethylsulfamoyl)phenyl]-4-(3-methylphenoxy)butanamide
CID 55983828
3-(2-ethoxyphenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38766166
N-methyl-3-(4-methylphenyl)sulfonyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 9416979

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide?
The IUPAC name of N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide (CID 40689264) is N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide.
What is the SMILES notation for N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide?
The canonical SMILES for N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide is CSc1ccccc1NC(=O)CN(C)C(=O)CCCOc1cccc(C)c1.
What is the InChIKey of N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide?
The InChIKey is PKVCAFBGRIMLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-8-6-9-17(14-16)26-13-7-12-21(25)23(2)15-20(24)22-18-10-4-5-11-19(18)27-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,24).
What are the key properties of N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide?
N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide has a molecular weight of 386.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide is sourced from PubChem (CID 40689264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).