methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride

C20H27Cl2N3O4 — CID 2937127

IUPACmethyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C20H25N3O4.2ClH/c1-26-20(25)16-5-7-18(8-6-16)27-15-17(24)14-22-10-12-23(13-11-22)19-4-2-3-9-21-19;;/h2-9,17,24H,10-15H2,1H3;2*1H
InChIKeyTZRNJYWIIFTVED-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.27
Rot. Bonds7

About methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride

methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride (PubChem CID 2937127) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
PubChem CID2937127
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC Namemethyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C20H25N3O4.2ClH/c1-26-20(25)16-5-7-18(8-6-16)27-15-17(24)14-22-10-12-23(13-11-22)19-4-2-3-9-21-19;;/h2-9,17,24H,10-15H2,1H3;2*1H
InChIKeyTZRNJYWIIFTVED-UHFFFAOYSA-N
XLogP2.27
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride with MolForge

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Related Compounds

methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
1-[4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 1094949
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
CID 35170591
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride?
The IUPAC name of methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride (CID 2937127) is methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride.
What is the SMILES notation for methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride?
The canonical SMILES for methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride is COC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.Cl.
What is the InChIKey of methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride?
The InChIKey is TZRNJYWIIFTVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.2ClH/c1-26-20(25)16-5-7-18(8-6-16)27-15-17(24)14-22-10-12-23(13-11-22)19-4-2-3-9-21-19;;/h2-9,17,24H,10-15H2,1H3;2*1H.
What are the key properties of methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride?
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride has a molecular weight of 444.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride is sourced from PubChem (CID 2937127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).