ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate

C16H25NO3S — CID 18924472

IUPACethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate
SMILESCCOC(=O)C(C)N(CCSCC)c1ccc(OC)cc1
InChIInChI=1S/C16H25NO3S/c1-5-20-16(18)13(3)17(11-12-21-6-2)14-7-9-15(19-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyKSZLYYOIJVUBKE-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.21
Rot. Bonds9

About ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate

ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate (PubChem CID 18924472) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate
PubChem CID18924472
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate
SMILESCCOC(=O)C(C)N(CCSCC)c1ccc(OC)cc1
InChIInChI=1S/C16H25NO3S/c1-5-20-16(18)13(3)17(11-12-21-6-2)14-7-9-15(19-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyKSZLYYOIJVUBKE-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
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ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
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ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate
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anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl 2-[[(2R)-2-(4-methoxyphenoxy)propanoyl]-propylamino]acetate
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CID 170905939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate?
The IUPAC name of ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate (CID 18924472) is ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate.
What is the SMILES notation for ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate?
The canonical SMILES for ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate is CCOC(=O)C(C)N(CCSCC)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate?
The InChIKey is KSZLYYOIJVUBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-20-16(18)13(3)17(11-12-21-6-2)14-7-9-15(19-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate?
ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate has a molecular weight of 311.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate is sourced from PubChem (CID 18924472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).