[1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate

C27H29NO2 — CID 57396127

IUPAC[1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate
SMILESO=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H29NO2/c29-27(26-18-8-7-17-25(26)23-14-5-2-6-15-23)30-24-16-10-20-28(21-24)19-9-13-22-11-3-1-4-12-22/h1-8,11-12,14-15,17-18,24H,9-10,13,16,19-21H2
InChIKeyBYPTZPWHXISYDL-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.61
Rot. Bonds7

About [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate

[1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate (PubChem CID 57396127) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate.

Molecular Properties

Compound Name[1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate
PubChem CID57396127
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name[1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate
SMILESO=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H29NO2/c29-27(26-18-8-7-17-25(26)23-14-5-2-6-15-23)30-24-16-10-20-28(21-24)19-9-13-22-11-3-1-4-12-22/h1-8,11-12,14-15,17-18,24H,9-10,13,16,19-21H2
InChIKeyBYPTZPWHXISYDL-UHFFFAOYSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate?
The IUPAC name of [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate (CID 57396127) is [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate.
What is the SMILES notation for [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate?
The canonical SMILES for [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate is O=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1.
What is the InChIKey of [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate?
The InChIKey is BYPTZPWHXISYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c29-27(26-18-8-7-17-25(26)23-14-5-2-6-15-23)30-24-16-10-20-28(21-24)19-9-13-22-11-3-1-4-12-22/h1-8,11-12,14-15,17-18,24H,9-10,13,16,19-21H2.
What are the key properties of [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate?
[1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate has a molecular weight of 399.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylpropyl)piperidin-3-yl] 2-phenylbenzoate is sourced from PubChem (CID 57396127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).