ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate

C20H25NO3S — CID 123964500

IUPACethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate
SMILESCCOC(=O)CNCCCOCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S/c1-2-24-20(22)15-21-13-6-14-23-16-17-9-11-19(12-10-17)25-18-7-4-3-5-8-18/h3-5,7-12,21H,2,6,13-16H2,1H3
InChIKeyLOUNAJCVSLEGFW-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.90
Rot. Bonds11

About ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate

ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate (PubChem CID 123964500) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate
PubChem CID123964500
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nameethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate
SMILESCCOC(=O)CNCCCOCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S/c1-2-24-20(22)15-21-13-6-14-23-16-17-9-11-19(12-10-17)25-18-7-4-3-5-8-18/h3-5,7-12,21H,2,6,13-16H2,1H3
InChIKeyLOUNAJCVSLEGFW-UHFFFAOYSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
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4-ethoxy-N-(2-phenylmethoxyethyl)butan-1-amine
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CID 60679601
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate?
The IUPAC name of ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate (CID 123964500) is ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate?
The canonical SMILES for ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate is CCOC(=O)CNCCCOCc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate?
The InChIKey is LOUNAJCVSLEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-2-24-20(22)15-21-13-6-14-23-16-17-9-11-19(12-10-17)25-18-7-4-3-5-8-18/h3-5,7-12,21H,2,6,13-16H2,1H3.
What are the key properties of ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate?
ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate has a molecular weight of 359.49 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate is sourced from PubChem (CID 123964500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).