[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C21H25NO4S — CID 8870166

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1C
InChIInChI=1S/C21H25NO4S/c1-14-6-7-16(15(2)10-14)12-22(3)20(23)13-26-21(24)18-9-8-17(27-5)11-19(18)25-4/h6-11H,12-13H2,1-5H3
InChIKeySVUKYBAVZJLYOY-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.85
Rot. Bonds7

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8870166) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8870166
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1C
InChIInChI=1S/C21H25NO4S/c1-14-6-7-16(15(2)10-14)12-22(3)20(23)13-26-21(24)18-9-8-17(27-5)11-19(18)25-4/h6-11H,12-13H2,1-5H3
InChIKeySVUKYBAVZJLYOY-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872312
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7604312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 8945248
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 8860058
2-[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014357
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
CID 18196850
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8873043
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9228067

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8870166) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1C.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is SVUKYBAVZJLYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14-6-7-16(15(2)10-14)12-22(3)20(23)13-26-21(24)18-9-8-17(27-5)11-19(18)25-4/h6-11H,12-13H2,1-5H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 387.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8870166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).