ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate

C18H23NO2S — CID 22225858

IUPACethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate
SMILESCCOC(=O)CN(C)CCC(c1ccccc1)c1cccs1
InChIInChI=1S/C18H23NO2S/c1-3-21-18(20)14-19(2)12-11-16(17-10-7-13-22-17)15-8-5-4-6-9-15/h4-10,13,16H,3,11-12,14H2,1-2H3
InChIKeyIUQMDTFMIHPXRU-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate

ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate (PubChem CID 22225858) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate
PubChem CID22225858
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nameethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate
SMILESCCOC(=O)CN(C)CCC(c1ccccc1)c1cccs1
InChIInChI=1S/C18H23NO2S/c1-3-21-18(20)14-19(2)12-11-16(17-10-7-13-22-17)15-8-5-4-6-9-15/h4-10,13,16H,3,11-12,14H2,1-2H3
InChIKeyIUQMDTFMIHPXRU-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate (CID 22225858) is ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate is CCOC(=O)CN(C)CCC(c1ccccc1)c1cccs1.
What is the InChIKey of ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate?
The InChIKey is IUQMDTFMIHPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-3-21-18(20)14-19(2)12-11-16(17-10-7-13-22-17)15-8-5-4-6-9-15/h4-10,13,16H,3,11-12,14H2,1-2H3.
What are the key properties of ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate?
ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate has a molecular weight of 317.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylpropyl)amino]acetate is sourced from PubChem (CID 22225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).