2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide

C17H21BrN2O3S — CID 23647948

IUPAC2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C17H21BrN2O3S/c1-2-20-17(22)10-23-15-6-4-3-5-12(15)8-19-9-14(21)16-7-13(18)11-24-16/h3-7,11,14,19,21H,2,8-10H2,1H3,(H,20,22)
InChIKeyKWZAXBZEPADBLS-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.85
Rot. Bonds9

About 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide

2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 23647948) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID23647948
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Name2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C17H21BrN2O3S/c1-2-20-17(22)10-23-15-6-4-3-5-12(15)8-19-9-14(21)16-7-13(18)11-24-16/h3-7,11,14,19,21H,2,8-10H2,1H3,(H,20,22)
InChIKeyKWZAXBZEPADBLS-UHFFFAOYSA-N
XLogP2.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide (CID 23647948) is 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1.
What is the InChIKey of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is KWZAXBZEPADBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-2-20-17(22)10-23-15-6-4-3-5-12(15)8-19-9-14(21)16-7-13(18)11-24-16/h3-7,11,14,19,21H,2,8-10H2,1H3,(H,20,22).
What are the key properties of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide?
2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 413.34 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 23647948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).