[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate

C34H36N2O2 — CID 3073542

IUPAC[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C34H36N2O2/c37-33(27-28-13-5-1-6-14-28)38-32(29-15-7-2-8-16-29)21-22-35-23-25-36(26-24-35)34(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,32,34H,21-27H2
InChIKeyIDJWQLULMCXPKL-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.31
Rot. Bonds10

About [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate

[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate (PubChem CID 3073542) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate
PubChem CID3073542
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C34H36N2O2/c37-33(27-28-13-5-1-6-14-28)38-32(29-15-7-2-8-16-29)21-22-35-23-25-36(26-24-35)34(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,32,34H,21-27H2
InChIKeyIDJWQLULMCXPKL-UHFFFAOYSA-N
XLogP6.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.31
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] 2-phenylacetate?
The IUPAC name of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate (CID 3073542) is [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate.
What is the SMILES notation for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
The canonical SMILES for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate is O=C(Cc1ccccc1)OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
The InChIKey is IDJWQLULMCXPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c37-33(27-28-13-5-1-6-14-28)38-32(29-15-7-2-8-16-29)21-22-35-23-25-36(26-24-35)34(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,32,34H,21-27H2.
What are the key properties of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate has a molecular weight of 504.67 g/mol, XLogP of 6.31, 10 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] 2-phenylacetate is sourced from PubChem (CID 3073542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).