4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride

C23H30ClNO5 — CID 3070707

IUPAC4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)CCC(=O)O.Cl
InChIInChI=1S/C23H29NO5.ClH/c1-24(2)16-20(29-23(27)15-14-22(25)26)17-28-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18;/h3-11,20H,12-17H2,1-2H3,(H,25,26);1H
InChIKeySZBBUXRSCZMYFM-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.61
Rot. Bonds12

About 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride

4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride (PubChem CID 3070707) has the molecular formula C23H30ClNO5 and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride
PubChem CID3070707
Molecular FormulaC23H30ClNO5
Molecular Weight435.95 g/mol
Exact Mass435.18
IUPAC Name4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)CCC(=O)O.Cl
InChIInChI=1S/C23H29NO5.ClH/c1-24(2)16-20(29-23(27)15-14-22(25)26)17-28-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18;/h3-11,20H,12-17H2,1-2H3,(H,25,26);1H
InChIKeySZBBUXRSCZMYFM-UHFFFAOYSA-N
XLogP3.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride (CID 3070707) is 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride is CN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)CCC(=O)O.Cl.
What is the InChIKey of 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride?
The InChIKey is SZBBUXRSCZMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5.ClH/c1-24(2)16-20(29-23(27)15-14-22(25)26)17-28-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18;/h3-11,20H,12-17H2,1-2H3,(H,25,26);1H.
What are the key properties of 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride?
4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 3070707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).