3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane

C32H46N2O2 — CID 91244751

IUPAC3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
SMILESCC.CC.OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H34N2O2.2C2H6/c31-27(24-10-4-1-5-11-24)16-17-29-18-20-30(21-19-29)22-23-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*1-2/h1-15,27-28,31H,16-23H2;2*1-2H3
InChIKeyQBHOAUFDKZTOEU-UHFFFAOYSA-N
MW490.73 g/mol
LogP6.59
Rot. Bonds10

About 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane

3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane (PubChem CID 91244751) has the molecular formula C32H46N2O2 and a molecular weight of 490.73 g/mol. Its IUPAC name is 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane.

Molecular Properties

Compound Name3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
PubChem CID91244751
Molecular FormulaC32H46N2O2
Molecular Weight490.73 g/mol
Exact Mass490.36
IUPAC Name3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
SMILESCC.CC.OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H34N2O2.2C2H6/c31-27(24-10-4-1-5-11-24)16-17-29-18-20-30(21-19-29)22-23-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*1-2/h1-15,27-28,31H,16-23H2;2*1-2H3
InChIKeyQBHOAUFDKZTOEU-UHFFFAOYSA-N
XLogP6.59
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
3-(4-ethoxypiperidin-1-yl)-1-phenylpropan-1-ol
CID 62612441
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
4-(4-ethylpiperazin-1-yl)-1-phenylbutan-1-ol
CID 20795319
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane?
The IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane (CID 91244751) is 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane.
What is the SMILES notation for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane?
The canonical SMILES for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane is CC.CC.OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane?
The InChIKey is QBHOAUFDKZTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2.2C2H6/c31-27(24-10-4-1-5-11-24)16-17-29-18-20-30(21-19-29)22-23-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*1-2/h1-15,27-28,31H,16-23H2;2*1-2H3.
What are the key properties of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane?
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane has a molecular weight of 490.73 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane is sourced from PubChem (CID 91244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).