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

C22H28N2O2 — CID 3073535

IUPAC[3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate
SMILESCN1CCN(CCC(OC(=O)Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-23-14-16-24(17-15-23)13-12-21(20-10-6-3-7-11-20)26-22(25)18-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3
InChIKeyKCZPEZUEHNQJEL-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.15
Rot. Bonds7

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

[3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate (PubChem CID 3073535) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate
PubChem CID3073535
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate
SMILESCN1CCN(CCC(OC(=O)Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-23-14-16-24(17-15-23)13-12-21(20-10-6-3-7-11-20)26-22(25)18-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3
InChIKeyKCZPEZUEHNQJEL-UHFFFAOYSA-N
XLogP3.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
The IUPAC name of [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate (CID 3073535) is [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate.
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate is CN1CCN(CCC(OC(=O)Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
The InChIKey is KCZPEZUEHNQJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-23-14-16-24(17-15-23)13-12-21(20-10-6-3-7-11-20)26-22(25)18-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3.
What are the key properties of [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate?
[3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate has a molecular weight of 352.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)-1-phenylpropyl] 2-phenylacetate is sourced from PubChem (CID 3073535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).