4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one

C25H32BrNO2 — CID 137444577

IUPAC4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one
SMILESCCCCc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C25H32BrNO2/c1-2-3-5-20-7-9-21(10-8-20)24(28)6-4-17-27-18-15-25(29,16-19-27)22-11-13-23(26)14-12-22/h7-14,29H,2-6,15-19H2,1H3
InChIKeyAJWGHLXAOSKUCZ-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.74
Rot. Bonds9

About 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one

4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one (PubChem CID 137444577) has the molecular formula C25H32BrNO2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one
PubChem CID137444577
Molecular FormulaC25H32BrNO2
Molecular Weight458.44 g/mol
Exact Mass457.16
IUPAC Name4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one
SMILESCCCCc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C25H32BrNO2/c1-2-3-5-20-7-9-21(10-8-20)24(28)6-4-17-27-18-15-25(29,16-19-27)22-11-13-23(26)14-12-22/h7-14,29H,2-6,15-19H2,1H3
InChIKeyAJWGHLXAOSKUCZ-UHFFFAOYSA-N
XLogP5.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
CID 107456835
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
CID 169436638
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one
CID 169434504
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one?
The IUPAC name of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one (CID 137444577) is 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one.
What is the SMILES notation for 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one?
The canonical SMILES for 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one is CCCCc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one?
The InChIKey is AJWGHLXAOSKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO2/c1-2-3-5-20-7-9-21(10-8-20)24(28)6-4-17-27-18-15-25(29,16-19-27)22-11-13-23(26)14-12-22/h7-14,29H,2-6,15-19H2,1H3.
What are the key properties of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one?
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one has a molecular weight of 458.44 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one is sourced from PubChem (CID 137444577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).