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

C27H30N2O2 — CID 3073538

IUPAC[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate
SMILESO=C(OC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O2/c30-27(25-14-8-3-9-15-25)31-26(24-12-6-2-7-13-24)16-17-28-18-20-29(21-19-28)22-23-10-4-1-5-11-23/h1-15,26H,16-22H2
InChIKeyBXIQIYAUMJYCLS-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.79
Rot. Bonds8

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

[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate (PubChem CID 3073538) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate.

Molecular Properties

Compound Name[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate
PubChem CID3073538
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate
SMILESO=C(OC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O2/c30-27(25-14-8-3-9-15-25)31-26(24-12-6-2-7-13-24)16-17-28-18-20-29(21-19-28)22-23-10-4-1-5-11-23/h1-15,26H,16-22H2
InChIKeyBXIQIYAUMJYCLS-UHFFFAOYSA-N
XLogP4.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate?
The IUPAC name of [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate (CID 3073538) is [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate.
What is the SMILES notation for [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate?
The canonical SMILES for [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate is O=C(OC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate?
The InChIKey is BXIQIYAUMJYCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-27(25-14-8-3-9-15-25)31-26(24-12-6-2-7-13-24)16-17-28-18-20-29(21-19-28)22-23-10-4-1-5-11-23/h1-15,26H,16-22H2.
What are the key properties of [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate?
[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate has a molecular weight of 414.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate is sourced from PubChem (CID 3073538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).