4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol

C23H32N2O3 — CID 29021868

IUPAC4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
SMILESCOc1cccc(CN2CCN(Cc3cc(C)c(O)c(C)c3)C[C@@H]2CCO)c1
InChIInChI=1S/C23H32N2O3/c1-17-11-20(12-18(2)23(17)27)14-24-8-9-25(21(16-24)7-10-26)15-19-5-4-6-22(13-19)28-3/h4-6,11-13,21,26-27H,7-10,14-16H2,1-3H3/t21-/m0/s1
InChIKeyQDDNVBJXENCYSP-NRFANRHFSA-N
MW384.52 g/mol
LogP3.09
Rot. Bonds7

About 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol

4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol (PubChem CID 29021868) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
PubChem CID29021868
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
SMILESCOc1cccc(CN2CCN(Cc3cc(C)c(O)c(C)c3)C[C@@H]2CCO)c1
InChIInChI=1S/C23H32N2O3/c1-17-11-20(12-18(2)23(17)27)14-24-8-9-25(21(16-24)7-10-26)15-19-5-4-6-22(13-19)28-3/h4-6,11-13,21,26-27H,7-10,14-16H2,1-3H3/t21-/m0/s1
InChIKeyQDDNVBJXENCYSP-NRFANRHFSA-N
XLogP3.09
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol with MolForge

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Related Compounds

4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29151767
2-[(2R)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51902403
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51902765
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-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 45228799
2-[4-[(2-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45195244
2-[(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 28739424
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45185441
2-[(2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51908768
2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 30675412

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol (CID 29021868) is 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol is COc1cccc(CN2CCN(Cc3cc(C)c(O)c(C)c3)C[C@@H]2CCO)c1.
What is the InChIKey of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol?
The InChIKey is QDDNVBJXENCYSP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-17-11-20(12-18(2)23(17)27)14-24-8-9-25(21(16-24)7-10-26)15-19-5-4-6-22(13-19)28-3/h4-6,11-13,21,26-27H,7-10,14-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol?
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol has a molecular weight of 384.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 29021868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).