(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate

C20H23NO2 — CID 167315352

IUPAC(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC2(c3ccccc3)CCNCC2)c1
InChIInChI=1S/C20H23NO2/c1-15-8-9-16(2)18(14-15)19(22)23-20(10-12-21-13-11-20)17-6-4-3-5-7-17/h3-9,14,21H,10-13H2,1-2H3
InChIKeyMTQDSUHFFHOAKF-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.74
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate

(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate (PubChem CID 167315352) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
PubChem CID167315352
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC2(c3ccccc3)CCNCC2)c1
InChIInChI=1S/C20H23NO2/c1-15-8-9-16(2)18(14-15)19(22)23-20(10-12-21-13-11-20)17-6-4-3-5-7-17/h3-9,14,21H,10-13H2,1-2H3
InChIKeyMTQDSUHFFHOAKF-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate (CID 167315352) is (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OC2(c3ccccc3)CCNCC2)c1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate?
The InChIKey is MTQDSUHFFHOAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15-8-9-16(2)18(14-15)19(22)23-20(10-12-21-13-11-20)17-6-4-3-5-7-17/h3-9,14,21H,10-13H2,1-2H3.
What are the key properties of (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate?
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate has a molecular weight of 309.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate is sourced from PubChem (CID 167315352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).