[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate

C33H34N2O2 — CID 3073541

IUPAC[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate
SMILESO=C(OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O2/c36-33(30-19-11-4-12-20-30)37-31(27-13-5-1-6-14-27)21-22-34-23-25-35(26-24-34)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-20,31-32H,21-26H2
InChIKeyHUPKCEAIZGDTSB-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.38
Rot. Bonds9

About [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate

[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate (PubChem CID 3073541) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate.

Molecular Properties

Compound Name[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate
PubChem CID3073541
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Name[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate
SMILESO=C(OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O2/c36-33(30-19-11-4-12-20-30)37-31(27-13-5-1-6-14-27)21-22-34-23-25-35(26-24-34)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-20,31-32H,21-26H2
InChIKeyHUPKCEAIZGDTSB-UHFFFAOYSA-N
XLogP6.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate?
The IUPAC name of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate (CID 3073541) is [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate.
What is the SMILES notation for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate?
The canonical SMILES for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate is O=C(OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate?
The InChIKey is HUPKCEAIZGDTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c36-33(30-19-11-4-12-20-30)37-31(27-13-5-1-6-14-27)21-22-34-23-25-35(26-24-34)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-20,31-32H,21-26H2.
What are the key properties of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate?
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate has a molecular weight of 490.65 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate is sourced from PubChem (CID 3073541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).