2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one

C23H28ClNO3 — CID 70861920

IUPAC2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one
SMILESCCC(C(=O)c1ccc(CO)cc1)N1CCC(O)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClNO3/c1-2-21(22(27)19-7-3-18(16-26)4-8-19)25-13-11-23(28,12-14-25)15-17-5-9-20(24)10-6-17/h3-10,21,26,28H,2,11-16H2,1H3
InChIKeyRZWSIFUQBRDKLS-UHFFFAOYSA-N
MW401.93 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one

2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one (PubChem CID 70861920) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one
PubChem CID70861920
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one
SMILESCCC(C(=O)c1ccc(CO)cc1)N1CCC(O)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClNO3/c1-2-21(22(27)19-7-3-18(16-26)4-8-19)25-13-11-23(28,12-14-25)15-17-5-9-20(24)10-6-17/h3-10,21,26,28H,2,11-16H2,1H3
InChIKeyRZWSIFUQBRDKLS-UHFFFAOYSA-N
XLogP3.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one (CID 70861920) is 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one is CCC(C(=O)c1ccc(CO)cc1)N1CCC(O)(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one?
The InChIKey is RZWSIFUQBRDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-2-21(22(27)19-7-3-18(16-26)4-8-19)25-13-11-23(28,12-14-25)15-17-5-9-20(24)10-6-17/h3-10,21,26,28H,2,11-16H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one?
2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one has a molecular weight of 401.93 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butan-1-one is sourced from PubChem (CID 70861920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).