1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one

C22H27NO2 — CID 2977952

IUPAC1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2/c1-17-8-6-7-11-21(17)25-18(2)22(24)23-14-12-20(13-15-23)16-19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3
InChIKeyVXLUEAXZNAMPMO-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one

1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one (PubChem CID 2977952) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one
PubChem CID2977952
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2/c1-17-8-6-7-11-21(17)25-18(2)22(24)23-14-12-20(13-15-23)16-19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3
InChIKeyVXLUEAXZNAMPMO-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one (CID 2977952) is 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one is Cc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one?
The InChIKey is VXLUEAXZNAMPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17-8-6-7-11-21(17)25-18(2)22(24)23-14-12-20(13-15-23)16-19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one?
1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 2977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).