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

C22H29NO4 — CID 3070724

IUPAC3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OCCC(=O)O
InChIInChI=1S/C22H29NO4/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)
InChIKeyMMXKPBKHJPPIGV-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.27
Rot. Bonds12

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

3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid (PubChem CID 3070724) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid
PubChem CID3070724
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OCCC(=O)O
InChIInChI=1S/C22H29NO4/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)
InChIKeyMMXKPBKHJPPIGV-UHFFFAOYSA-N
XLogP3.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.27
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?
The IUPAC name of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid (CID 3070724) is 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid is CN(C)CC(COc1ccccc1CCc1ccccc1)OCCC(=O)O.
What is the InChIKey of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid?
The InChIKey is MMXKPBKHJPPIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/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).
What are the key properties of 3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid?
3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.27, 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 is sourced from PubChem (CID 3070724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).