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

C22H30ClNO4 — CID 3070723

IUPAC3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OCCC(=O)O.Cl
InChIInChI=1S/C22H29NO4.ClH/c1-23(2)16-20(26-15-14-22(24)25)17-27-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18;/h3-11,20H,12-17H2,1-2H3,(H,24,25);1H
InChIKeyOWQRYSAVYAHBHG-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.69
Rot. Bonds12

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

3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride (PubChem CID 3070723) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride
PubChem CID3070723
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Name3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OCCC(=O)O.Cl
InChIInChI=1S/C22H29NO4.ClH/c1-23(2)16-20(26-15-14-22(24)25)17-27-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18;/h3-11,20H,12-17H2,1-2H3,(H,24,25);1H
InChIKeyOWQRYSAVYAHBHG-UHFFFAOYSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
The IUPAC name of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride (CID 3070723) is 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride.
What is the SMILES notation for 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
The canonical SMILES for 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride is CN(C)CC(COc1ccccc1CCc1ccccc1)OCCC(=O)O.Cl.
What is the InChIKey of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
The InChIKey is OWQRYSAVYAHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4.ClH/c1-23(2)16-20(26-15-14-22(24)25)17-27-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18;/h3-11,20H,12-17H2,1-2H3,(H,24,25);1H.
What are the key properties of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride is sourced from PubChem (CID 3070723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).