methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate

C22H28N2O5 — CID 25332616

IUPACmethyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C22H28N2O5/c1-27-21-5-3-4-18(14-21)24-12-10-23(11-13-24)15-19(25)16-29-20-8-6-17(7-9-20)22(26)28-2/h3-9,14,19,25H,10-13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyHFLUIEQYHWPRHR-LJQANCHMSA-N
MW400.48 g/mol
LogP2.04
Rot. Bonds8

About methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate

methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate (PubChem CID 25332616) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
PubChem CID25332616
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C22H28N2O5/c1-27-21-5-3-4-18(14-21)24-12-10-23(11-13-24)15-19(25)16-29-20-8-6-17(7-9-20)22(26)28-2/h3-9,14,19,25H,10-13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyHFLUIEQYHWPRHR-LJQANCHMSA-N
XLogP2.04
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate with MolForge

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Related Compounds

methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzohydrazide
CID 39899728
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(methylamino)propan-2-ol
CID 43187937
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
CID 92856641
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate (CID 25332616) is methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate?
The InChIKey is HFLUIEQYHWPRHR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-27-21-5-3-4-18(14-21)24-12-10-23(11-13-24)15-19(25)16-29-20-8-6-17(7-9-20)22(26)28-2/h3-9,14,19,25H,10-13,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate?
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate has a molecular weight of 400.48 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 25332616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).