2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol

C27H32N2O2 — CID 127026609

IUPAC2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol
SMILESOCC(CN1CCN(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O2/c30-22-26(21-29-18-16-28(17-19-29)20-23-10-4-1-5-11-23)31-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-27,30H,16-22H2
InChIKeyBIJVKMCWAYQCHV-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.97
Rot. Bonds9

About 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol

2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol (PubChem CID 127026609) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol
PubChem CID127026609
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol
SMILESOCC(CN1CCN(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O2/c30-22-26(21-29-18-16-28(17-19-29)20-23-10-4-1-5-11-23)31-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-27,30H,16-22H2
InChIKeyBIJVKMCWAYQCHV-UHFFFAOYSA-N
XLogP3.97
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol (CID 127026609) is 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol is OCC(CN1CCN(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol?
The InChIKey is BIJVKMCWAYQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c30-22-26(21-29-18-16-28(17-19-29)20-23-10-4-1-5-11-23)31-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-27,30H,16-22H2.
What are the key properties of 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol?
2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol has a molecular weight of 416.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 127026609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).