[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C17H25NO4S — CID 9200777

IUPAC[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCCCCCNC(=O)COC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C17H25NO4S/c1-4-5-6-7-10-18-16(19)12-22-17(20)14-9-8-13(23-3)11-15(14)21-2/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,19)
InChIKeyQZIORWHVIORJQM-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.27
Rot. Bonds10

About [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200777) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200777
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCCCCCNC(=O)COC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C17H25NO4S/c1-4-5-6-7-10-18-16(19)12-22-17(20)14-9-8-13(23-3)11-15(14)21-2/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,19)
InChIKeyQZIORWHVIORJQM-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200783
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014112
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7364201
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
2-methoxy-4-methylsulfanyl-N-propylbenzamide
CID 2271058
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777
[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581763
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2448432

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 9200777) is [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is CCCCCCNC(=O)COC(=O)c1ccc(SC)cc1OC.
What is the InChIKey of [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is QZIORWHVIORJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-4-5-6-7-10-18-16(19)12-22-17(20)14-9-8-13(23-3)11-15(14)21-2/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,19).
What are the key properties of [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 339.46 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).