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

C23H32ClNO5 — CID 3070725

IUPAC3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride
SMILESCOc1cccc(CCc2ccccc2OCC(CN(C)C)OCCC(=O)O)c1.Cl
InChIInChI=1S/C23H31NO5.ClH/c1-24(2)16-21(28-14-13-23(25)26)17-29-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)27-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26);1H
InChIKeyZBDBSNNWQFRSCQ-UHFFFAOYSA-N
MW437.96 g/mol
LogP3.70
Rot. Bonds13

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

3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride (PubChem CID 3070725) has the molecular formula C23H32ClNO5 and a molecular weight of 437.96 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride
PubChem CID3070725
Molecular FormulaC23H32ClNO5
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride
SMILESCOc1cccc(CCc2ccccc2OCC(CN(C)C)OCCC(=O)O)c1.Cl
InChIInChI=1S/C23H31NO5.ClH/c1-24(2)16-21(28-14-13-23(25)26)17-29-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)27-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26);1H
InChIKeyZBDBSNNWQFRSCQ-UHFFFAOYSA-N
XLogP3.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
The IUPAC name of 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride (CID 3070725) is 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride.
What is the SMILES notation for 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
The canonical SMILES for 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride is COc1cccc(CCc2ccccc2OCC(CN(C)C)OCCC(=O)O)c1.Cl.
What is the InChIKey of 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
The InChIKey is ZBDBSNNWQFRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5.ClH/c1-24(2)16-21(28-14-13-23(25)26)17-29-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)27-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26);1H.
What are the key properties of 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride?
3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride has a molecular weight of 437.96 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid;hydrochloride is sourced from PubChem (CID 3070725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).