[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C22H25NO4 — CID 2538349

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(CO)cc1
InChIInChI=1S/C22H25NO4/c24-15-19-6-8-20(9-7-19)22(26)27-16-21(25)23-12-10-18(11-13-23)14-17-4-2-1-3-5-17/h1-9,18,24H,10-16H2
InChIKeyBMTNWXINOLIGNQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.82
Rot. Bonds6

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538349) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538349
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(CO)cc1
InChIInChI=1S/C22H25NO4/c24-15-19-6-8-20(9-7-19)22(26)27-16-21(25)23-12-10-18(11-13-23)14-17-4-2-1-3-5-17/h1-9,18,24H,10-16H2
InChIKeyBMTNWXINOLIGNQ-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538349) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(CO)cc1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is BMTNWXINOLIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-15-19-6-8-20(9-7-19)22(26)27-16-21(25)23-12-10-18(11-13-23)14-17-4-2-1-3-5-17/h1-9,18,24H,10-16H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).