[1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate

C28H29NO3 — CID 57390841

IUPAC[1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate
SMILESO=C(OCC1CCN(C(=O)CCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H29NO3/c30-27(16-15-22-9-3-1-4-10-22)29-19-17-23(18-20-29)21-32-28(31)26-14-8-7-13-25(26)24-11-5-2-6-12-24/h1-14,23H,15-21H2
InChIKeyPLWYKADWBMNMNP-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.38
Rot. Bonds7

About [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate

[1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate (PubChem CID 57390841) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate.

Molecular Properties

Compound Name[1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate
PubChem CID57390841
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name[1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate
SMILESO=C(OCC1CCN(C(=O)CCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H29NO3/c30-27(16-15-22-9-3-1-4-10-22)29-19-17-23(18-20-29)21-32-28(31)26-14-8-7-13-25(26)24-11-5-2-6-12-24/h1-14,23H,15-21H2
InChIKeyPLWYKADWBMNMNP-UHFFFAOYSA-N
XLogP5.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate?
The IUPAC name of [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate (CID 57390841) is [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate.
What is the SMILES notation for [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate?
The canonical SMILES for [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate is O=C(OCC1CCN(C(=O)CCc2ccccc2)CC1)c1ccccc1-c1ccccc1.
What is the InChIKey of [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate?
The InChIKey is PLWYKADWBMNMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c30-27(16-15-22-9-3-1-4-10-22)29-19-17-23(18-20-29)21-32-28(31)26-14-8-7-13-25(26)24-11-5-2-6-12-24/h1-14,23H,15-21H2.
What are the key properties of [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate?
[1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate has a molecular weight of 427.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate is sourced from PubChem (CID 57390841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).