4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one

C32H39NO3 — CID 11992145

IUPAC4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one
SMILESCC(C)(CO)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3
InChIKeyUDZUMQUGNZBRMN-UHFFFAOYSA-N
MW485.67 g/mol
LogP6.19
Rot. Bonds11

About 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one

4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one (PubChem CID 11992145) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one
PubChem CID11992145
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one
SMILESCC(C)(CO)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3
InChIKeyUDZUMQUGNZBRMN-UHFFFAOYSA-N
XLogP6.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one (CID 11992145) is 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one is CC(C)(CO)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one?
The InChIKey is UDZUMQUGNZBRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one?
4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one has a molecular weight of 485.67 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one is sourced from PubChem (CID 11992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).