2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol

C23H31ClN2O4 — CID 98573467

IUPAC2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCCOc1ccccc1CN1CCN(Cc2cc(Cl)c(O)c(OC)c2)C[C@H]1CCO
InChIInChI=1S/C23H31ClN2O4/c1-3-30-21-7-5-4-6-18(21)15-26-10-9-25(16-19(26)8-11-27)14-17-12-20(24)23(28)22(13-17)29-2/h4-7,12-13,19,27-28H,3,8-11,14-16H2,1-2H3/t19-/m1/s1
InChIKeyAVXACDCWJKFLLD-LJQANCHMSA-N
MW434.96 g/mol
LogP3.52
Rot. Bonds9

About 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol

2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 98573467) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID98573467
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCCOc1ccccc1CN1CCN(Cc2cc(Cl)c(O)c(OC)c2)C[C@H]1CCO
InChIInChI=1S/C23H31ClN2O4/c1-3-30-21-7-5-4-6-18(21)15-26-10-9-25(16-19(26)8-11-27)14-17-12-20(24)23(28)22(13-17)29-2/h4-7,12-13,19,27-28H,3,8-11,14-16H2,1-2H3/t19-/m1/s1
InChIKeyAVXACDCWJKFLLD-LJQANCHMSA-N
XLogP3.52
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol with MolForge

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Related Compounds

2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
4-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 45239967
2-[(2S)-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29255314
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98587425
2-[1-[(2-ethoxyphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45194245
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 45225637
2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98588287
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 45228799
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 51627130

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol (CID 98573467) is 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol is CCOc1ccccc1CN1CCN(Cc2cc(Cl)c(O)c(OC)c2)C[C@H]1CCO.
What is the InChIKey of 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is AVXACDCWJKFLLD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-3-30-21-7-5-4-6-18(21)15-26-10-9-25(16-19(26)8-11-27)14-17-12-20(24)23(28)22(13-17)29-2/h4-7,12-13,19,27-28H,3,8-11,14-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol?
2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 434.96 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 98573467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).