1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol

C26H30N2O2 — CID 2945890

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30N2O2/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2
InChIKeyMIEQTGGXHMZWBB-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.83
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol (PubChem CID 2945890) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol
PubChem CID2945890
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30N2O2/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2
InChIKeyMIEQTGGXHMZWBB-UHFFFAOYSA-N
XLogP3.83
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol (CID 2945890) is 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol is OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is MIEQTGGXHMZWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 402.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 2945890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).