ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate

C22H27NO2 — CID 70200665

IUPACethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCC(C(C)c3ccccc3)CC2)c1
InChIInChI=1S/C22H27NO2/c1-3-25-22(24)20-10-7-11-21(16-20)23-14-12-19(13-15-23)17(2)18-8-5-4-6-9-18/h4-11,16-17,19H,3,12-15H2,1-2H3
InChIKeyCMZMHLHICCRZBR-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.88
Rot. Bonds5

About ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate

ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate (PubChem CID 70200665) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
PubChem CID70200665
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nameethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCC(C(C)c3ccccc3)CC2)c1
InChIInChI=1S/C22H27NO2/c1-3-25-22(24)20-10-7-11-21(16-20)23-14-12-19(13-15-23)17(2)18-8-5-4-6-9-18/h4-11,16-17,19H,3,12-15H2,1-2H3
InChIKeyCMZMHLHICCRZBR-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-[1-(3-acetylphenyl)piperidin-4-yl]acetate
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propyl 3-piperazin-1-ylbenzoate
CID 175170803
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547502
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate (CID 70200665) is ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCC(C(C)c3ccccc3)CC2)c1.
What is the InChIKey of ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate?
The InChIKey is CMZMHLHICCRZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-25-22(24)20-10-7-11-21(16-20)23-14-12-19(13-15-23)17(2)18-8-5-4-6-9-18/h4-11,16-17,19H,3,12-15H2,1-2H3.
What are the key properties of ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate?
ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate has a molecular weight of 337.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 70200665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).