4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol

C22H30N2O4 — CID 29208692

IUPAC4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cccc(CN2CCN(Cc3ccc(O)c(OC)c3)C[C@@H]2CCO)c1
InChIInChI=1S/C22H30N2O4/c1-27-20-5-3-4-17(12-20)15-24-10-9-23(16-19(24)8-11-25)14-18-6-7-21(26)22(13-18)28-2/h3-7,12-13,19,25-26H,8-11,14-16H2,1-2H3/t19-/m0/s1
InChIKeyUUPCQVPMKIRNTE-IBGZPJMESA-N
MW386.49 g/mol
LogP2.48
Rot. Bonds8

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

4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol (PubChem CID 29208692) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
PubChem CID29208692
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cccc(CN2CCN(Cc3ccc(O)c(OC)c3)C[C@@H]2CCO)c1
InChIInChI=1S/C22H30N2O4/c1-27-20-5-3-4-17(12-20)15-24-10-9-23(16-19(24)8-11-25)14-18-6-7-21(26)22(13-18)28-2/h3-7,12-13,19,25-26H,8-11,14-16H2,1-2H3/t19-/m0/s1
InChIKeyUUPCQVPMKIRNTE-IBGZPJMESA-N
XLogP2.48
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
CID 29021868
4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45191585
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
4-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45246871
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
2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 98588325
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-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol (CID 29208692) is 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol is COc1cccc(CN2CCN(Cc3ccc(O)c(OC)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-methoxyphenol?
The InChIKey is UUPCQVPMKIRNTE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O4/c1-27-20-5-3-4-17(12-20)15-24-10-9-23(16-19(24)8-11-25)14-18-6-7-21(26)22(13-18)28-2/h3-7,12-13,19,25-26H,8-11,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol has a molecular weight of 386.49 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenol is sourced from PubChem (CID 29208692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).