[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate

C36H38N2O4 — CID 3073544

IUPAC[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate
SMILESO=C(OC(CCN1CCN(CCC(OC(=O)c2ccccc2)c2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N2O4/c39-35(31-17-9-3-10-18-31)41-33(29-13-5-1-6-14-29)21-23-37-25-27-38(28-26-37)24-22-34(30-15-7-2-8-16-30)42-36(40)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKeyDESSPLIMLYZHPJ-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.58
Rot. Bonds12

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

[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate (PubChem CID 3073544) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate.

Molecular Properties

Compound Name[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate
PubChem CID3073544
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate
SMILESO=C(OC(CCN1CCN(CCC(OC(=O)c2ccccc2)c2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N2O4/c39-35(31-17-9-3-10-18-31)41-33(29-13-5-1-6-14-29)21-23-37-25-27-38(28-26-37)24-22-34(30-15-7-2-8-16-30)42-36(40)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKeyDESSPLIMLYZHPJ-UHFFFAOYSA-N
XLogP6.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate?
The IUPAC name of [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate (CID 3073544) is [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate.
What is the SMILES notation for [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate?
The canonical SMILES for [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate is O=C(OC(CCN1CCN(CCC(OC(=O)c2ccccc2)c2ccccc2)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate?
The InChIKey is DESSPLIMLYZHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c39-35(31-17-9-3-10-18-31)41-33(29-13-5-1-6-14-29)21-23-37-25-27-38(28-26-37)24-22-34(30-15-7-2-8-16-30)42-36(40)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2.
What are the key properties of [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate?
[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate has a molecular weight of 562.71 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate is sourced from PubChem (CID 3073544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).