2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

C24H41N3O3 — CID 28685472

IUPAC2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCCOc1cc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)ccc1OC
InChIInChI=1S/C24H41N3O3/c1-5-30-24-16-20(6-7-23(24)29-4)17-25-13-14-27(22(18-25)10-15-28)21-8-11-26(12-9-21)19(2)3/h6-7,16,19,21-22,28H,5,8-15,17-18H2,1-4H3/t22-/m0/s1
InChIKeyLHWRSBXGDJMJRZ-QFIPXVFZSA-N
MW419.61 g/mol
LogP2.84
Rot. Bonds9

About 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (PubChem CID 28685472) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
PubChem CID28685472
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCCOc1cc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)ccc1OC
InChIInChI=1S/C24H41N3O3/c1-5-30-24-16-20(6-7-23(24)29-4)17-25-13-14-27(22(18-25)10-15-28)21-8-11-26(12-9-21)19(2)3/h6-7,16,19,21-22,28H,5,8-15,17-18H2,1-4H3/t22-/m0/s1
InChIKeyLHWRSBXGDJMJRZ-QFIPXVFZSA-N
XLogP2.84
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(1-propan-2-ylpiperidin-4-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
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2-[4-[(3,4-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45243864
2-[4-[(4-ethylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45186472
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CID 29025292
2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 30733316
2-[(2S)-4-[(2-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 51635269
2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
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2-[(2R)-1-cyclopentyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51908762
5-[[(3S)-4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 29154220
2-[(2R)-1-(1-propan-2-ylpiperidin-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 98587542
5-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45171109
2-[(2S)-1-cyclohexyl-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]piperazin-2-yl]ethanol
CID 28768383

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (CID 28685472) is 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is CCOc1cc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)ccc1OC.
What is the InChIKey of 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The InChIKey is LHWRSBXGDJMJRZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-5-30-24-16-20(6-7-23(24)29-4)17-25-13-14-27(22(18-25)10-15-28)21-8-11-26(12-9-21)19(2)3/h6-7,16,19,21-22,28H,5,8-15,17-18H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol has a molecular weight of 419.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 28685472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).