[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone

C22H28N2O2 — CID 70742075

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCNC(c3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O2/c1-22(2,26)12-11-17-7-6-10-19(15-17)21(25)24-14-13-23-20(16-24)18-8-4-3-5-9-18/h3-10,15,20,23,26H,11-14,16H2,1-2H3
InChIKeyJFUBOPCXGYNXFX-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.18
Rot. Bonds5

About [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone (PubChem CID 70742075) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
PubChem CID70742075
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCNC(c3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O2/c1-22(2,26)12-11-17-7-6-10-19(15-17)21(25)24-14-13-23-20(16-24)18-8-4-3-5-9-18/h3-10,15,20,23,26H,11-14,16H2,1-2H3
InChIKeyJFUBOPCXGYNXFX-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95860613
N-benzyl-4-(3-phenylpiperazine-1-carbonyl)benzamide
CID 135236329
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[(3R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95891625
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
CID 70772785
(2-methylpyrimidin-5-yl)-(3-phenylpiperazin-1-yl)methanone
CID 72886763

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone (CID 70742075) is [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone is CC(C)(O)CCc1cccc(C(=O)N2CCNC(c3ccccc3)C2)c1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone?
The InChIKey is JFUBOPCXGYNXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,26)12-11-17-7-6-10-19(15-17)21(25)24-14-13-23-20(16-24)18-8-4-3-5-9-18/h3-10,15,20,23,26H,11-14,16H2,1-2H3.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 70742075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).