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

C23H30N2O4 — CID 98566048

IUPACmethyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3cccc(OC)c3)[C@H](CCO)C2)cc1
InChIInChI=1S/C23H30N2O4/c1-28-22-5-3-4-19(14-22)16-25-12-11-24(17-21(25)10-13-26)15-18-6-8-20(9-7-18)23(27)29-2/h3-9,14,21,26H,10-13,15-17H2,1-2H3/t21-/m1/s1
InChIKeyLENUXIUHXOTTMO-OAQYLSRUSA-N
MW398.50 g/mol
LogP2.55
Rot. Bonds8

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

methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 98566048) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID98566048
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3cccc(OC)c3)[C@H](CCO)C2)cc1
InChIInChI=1S/C23H30N2O4/c1-28-22-5-3-4-19(14-22)16-25-12-11-24(17-21(25)10-13-26)15-18-6-8-20(9-7-18)23(27)29-2/h3-9,14,21,26H,10-13,15-17H2,1-2H3/t21-/m1/s1
InChIKeyLENUXIUHXOTTMO-OAQYLSRUSA-N
XLogP2.55
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45180164
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
CID 29021868
2-[(2R)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51902403
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29151767
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51902765
methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45228984
2-[4-[(2-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45195244
2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 30675412
2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45228508
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (CID 98566048) is methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(Cc3cccc(OC)c3)[C@H](CCO)C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is LENUXIUHXOTTMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-28-22-5-3-4-19(14-22)16-25-12-11-24(17-21(25)10-13-26)15-18-6-8-20(9-7-18)23(27)29-2/h3-9,14,21,26H,10-13,15-17H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 398.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 98566048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).