2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride

C21H28ClNO4 — CID 3070721

IUPAC2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OCC(=O)O.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-22(2)14-19(25-16-21(23)24)15-26-20-11-7-6-10-18(20)13-12-17-8-4-3-5-9-17;/h3-11,19H,12-16H2,1-2H3,(H,23,24);1H
InChIKeyBIQRWXBUPGFIAR-UHFFFAOYSA-N
MW393.91 g/mol
LogP3.30
Rot. Bonds11

About 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride

2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride (PubChem CID 3070721) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride
PubChem CID3070721
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OCC(=O)O.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-22(2)14-19(25-16-21(23)24)15-26-20-11-7-6-10-18(20)13-12-17-8-4-3-5-9-17;/h3-11,19H,12-16H2,1-2H3,(H,23,24);1H
InChIKeyBIQRWXBUPGFIAR-UHFFFAOYSA-N
XLogP3.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride?
The IUPAC name of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride (CID 3070721) is 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride.
What is the SMILES notation for 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride?
The canonical SMILES for 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride is CN(C)CC(COc1ccccc1CCc1ccccc1)OCC(=O)O.Cl.
What is the InChIKey of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride?
The InChIKey is BIQRWXBUPGFIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4.ClH/c1-22(2)14-19(25-16-21(23)24)15-26-20-11-7-6-10-18(20)13-12-17-8-4-3-5-9-17;/h3-11,19H,12-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride?
2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid;hydrochloride is sourced from PubChem (CID 3070721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).