5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol

C20H27ClN2O4 — CID 45228073

IUPAC5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(Cl)cc1O
InChIInChI=1S/C20H27ClN2O4/c1-14-3-4-17(27-14)13-23-7-6-22(12-16(23)5-8-24)11-15-9-20(26-2)19(25)10-18(15)21/h3-4,9-10,16,24-25H,5-8,11-13H2,1-2H3
InChIKeyPKYOKUYVBVRUKP-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.02
Rot. Bonds7

About 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol

5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol (PubChem CID 45228073) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
PubChem CID45228073
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(Cl)cc1O
InChIInChI=1S/C20H27ClN2O4/c1-14-3-4-17(27-14)13-23-7-6-22(12-16(23)5-8-24)11-15-9-20(26-2)19(25)10-18(15)21/h3-4,9-10,16,24-25H,5-8,11-13H2,1-2H3
InChIKeyPKYOKUYVBVRUKP-UHFFFAOYSA-N
XLogP3.02
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol with MolForge

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Related Compounds

2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45252298
2-[(2R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233467
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 51627130
2-[(2R)-1-[(5-methylfuran-2-yl)methyl]-4-[(E)-4-methylpent-2-enyl]piperazin-2-yl]ethanol
CID 98649182
2-[4-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 45231803
2-[(2R)-1-[(5-methylfuran-2-yl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
CID 98566079
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[(2R)-4-cyclobutyl-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 98580104
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[1-cyclohexyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45187220
2-[(2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 29027625

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol (CID 45228073) is 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol is COc1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
The InChIKey is PKYOKUYVBVRUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-14-3-4-17(27-14)13-23-7-6-22(12-16(23)5-8-24)11-15-9-20(26-2)19(25)10-18(15)21/h3-4,9-10,16,24-25H,5-8,11-13H2,1-2H3.
What are the key properties of 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol?
5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol has a molecular weight of 394.90 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 45228073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).