1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone

C28H32N2O3 — CID 2967872

IUPAC1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O3/c1-22(31)26-14-8-9-15-27(26)33-21-25(32)20-29-16-18-30(19-17-29)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,25,28,32H,16-21H2,1H3
InChIKeyDVXWKHCUMHCUFT-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.04
Rot. Bonds9

About 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone

1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 2967872) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID2967872
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O3/c1-22(31)26-14-8-9-15-27(26)33-21-25(32)20-29-16-18-30(19-17-29)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,25,28,32H,16-21H2,1H3
InChIKeyDVXWKHCUMHCUFT-UHFFFAOYSA-N
XLogP4.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone (CID 2967872) is 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is DVXWKHCUMHCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-22(31)26-14-8-9-15-27(26)33-21-25(32)20-29-16-18-30(19-17-29)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,25,28,32H,16-21H2,1H3.
What are the key properties of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 2967872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).