1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one

C25H32N2O3 — CID 10409196

IUPAC1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
SMILESCOc1ccc(CN2CCN(CC(=O)C(O)(c3ccccc3)C3CCC3)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-30-23-12-10-20(11-13-23)18-26-14-16-27(17-15-26)19-24(28)25(29,22-8-5-9-22)21-6-3-2-4-7-21/h2-4,6-7,10-13,22,29H,5,8-9,14-19H2,1H3
InChIKeyVKDFUSJAYPUSKC-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.07
Rot. Bonds8

About 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one

1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one (PubChem CID 10409196) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
PubChem CID10409196
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
SMILESCOc1ccc(CN2CCN(CC(=O)C(O)(c3ccccc3)C3CCC3)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-30-23-12-10-20(11-13-23)18-26-14-16-27(17-15-26)19-24(28)25(29,22-8-5-9-22)21-6-3-2-4-7-21/h2-4,6-7,10-13,22,29H,5,8-9,14-19H2,1H3
InChIKeyVKDFUSJAYPUSKC-UHFFFAOYSA-N
XLogP3.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
CID 10093716
Ethyl 5-(4-(4-methoxybenzyl)piperazin-1-yl)-2-isopropyl-2-phenylpentanoate
CID 44577858
1-Cyclobutyl-1-hydroxy-3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10092881
1-Cyclobutyl-1-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-2-one
CID 10046168
US10155733, Strucure 9d
CID 122664623
4-Piperidone, 1-equatorial-benzyl-3-axial-hydroxy-6-equatorial-(p-methoxyphenyl)-3-equatorial-methyl-, hydrochloride
CID 3050459
US10155733, Strucure 7h
CID 134554329
Methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
CID 46186238
4-Ethyl-2-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]piperidin-3-one
CID 58075268
3-Ethyl-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]piperidin-4-one
CID 58075662
2-(4-Tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
CID 58129387

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one (CID 10409196) is 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The canonical SMILES for 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one is COc1ccc(CN2CCN(CC(=O)C(O)(c3ccccc3)C3CCC3)CC2)cc1.
What is the InChIKey of 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The InChIKey is VKDFUSJAYPUSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-30-23-12-10-20(11-13-23)18-26-14-16-27(17-15-26)19-24(28)25(29,22-8-5-9-22)21-6-3-2-4-7-21/h2-4,6-7,10-13,22,29H,5,8-9,14-19H2,1H3.
What are the key properties of 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one has a molecular weight of 408.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 10409196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).