2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol

C24H34N2O4 — CID 45203708

IUPAC2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c(O)c1
InChIInChI=1S/C24H34N2O4/c1-17-18(2)24(30-4)8-6-19(17)15-26-11-10-25(16-21(26)9-12-27)14-20-5-7-22(29-3)13-23(20)28/h5-8,13,21,27-28H,9-12,14-16H2,1-4H3
InChIKeyCBUPTQRJUFOQDP-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.10
Rot. Bonds8

About 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol

2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol (PubChem CID 45203708) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
PubChem CID45203708
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c(O)c1
InChIInChI=1S/C24H34N2O4/c1-17-18(2)24(30-4)8-6-19(17)15-26-11-10-25(16-21(26)9-12-27)14-20-5-7-22(29-3)13-23(20)28/h5-8,13,21,27-28H,9-12,14-16H2,1-4H3
InChIKeyCBUPTQRJUFOQDP-UHFFFAOYSA-N
XLogP3.10
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol with MolForge

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Related Compounds

2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586008
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45207850
2-[(2R)-4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 98576694
2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45178650
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379
2-[4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45193258
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-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 45231377
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575533
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45194079

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol (CID 45203708) is 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c(O)c1.
What is the InChIKey of 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is CBUPTQRJUFOQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-17-18(2)24(30-4)8-6-19(17)15-26-11-10-25(16-21(26)9-12-27)14-20-5-7-22(29-3)13-23(20)28/h5-8,13,21,27-28H,9-12,14-16H2,1-4H3.
What are the key properties of 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 414.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 45203708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).