2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone

C20H22ClNO2 — CID 25167402

IUPAC2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone
SMILESO=C(CC1(O)CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H22ClNO2/c21-18-8-6-16(7-9-18)15-22-12-10-20(24,11-13-22)14-19(23)17-4-2-1-3-5-17/h1-9,24H,10-15H2
InChIKeySQHWRYINUQWPSF-UHFFFAOYSA-N
MW343.85 g/mol
LogP3.94
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone

2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone (PubChem CID 25167402) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone
PubChem CID25167402
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone
SMILESO=C(CC1(O)CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H22ClNO2/c21-18-8-6-16(7-9-18)15-22-12-10-20(24,11-13-22)14-19(23)17-4-2-1-3-5-17/h1-9,24H,10-15H2
InChIKeySQHWRYINUQWPSF-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone (CID 25167402) is 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone is O=C(CC1(O)CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone?
The InChIKey is SQHWRYINUQWPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-18-8-6-16(7-9-18)15-22-12-10-20(24,11-13-22)14-19(23)17-4-2-1-3-5-17/h1-9,24H,10-15H2.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone?
2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone has a molecular weight of 343.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-phenylethanone is sourced from PubChem (CID 25167402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).