methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate

C25H34N2O4 — CID 45228984

IUPACmethyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)cc1
InChIInChI=1S/C25H34N2O4/c1-18-19(2)24(30-3)10-9-22(18)16-27-13-12-26(17-23(27)11-14-28)15-20-5-7-21(8-6-20)25(29)31-4/h5-10,23,28H,11-17H2,1-4H3
InChIKeyTWTIZBOGIIXAHY-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.17
Rot. Bonds8

About methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 45228984) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID45228984
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namemethyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)cc1
InChIInChI=1S/C25H34N2O4/c1-18-19(2)24(30-3)10-9-22(18)16-27-13-12-26(17-23(27)11-14-28)15-20-5-7-21(8-6-20)25(29)31-4/h5-10,23,28H,11-17H2,1-4H3
InChIKeyTWTIZBOGIIXAHY-UHFFFAOYSA-N
XLogP3.17
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45178650
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586008
2-[4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45193258
methyl 4-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45180164
methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 98566048
2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
CID 70779571
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575533
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 28810678
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45252298
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate (CID 45228984) is methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)cc1.
What is the InChIKey of methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is TWTIZBOGIIXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-18-19(2)24(30-3)10-9-22(18)16-27-13-12-26(17-23(27)11-14-28)15-20-5-7-21(8-6-20)25(29)31-4/h5-10,23,28H,11-17H2,1-4H3.
What are the key properties of methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 426.56 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 45228984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).