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

C22H27NO3 — CID 70772785

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
SMILESCc1cccc(OC2CN(C(=O)c3cccc(CCC(C)(C)O)c3)C2)c1
InChIInChI=1S/C22H27NO3/c1-16-6-4-9-19(12-16)26-20-14-23(15-20)21(24)18-8-5-7-17(13-18)10-11-22(2,3)25/h4-9,12-13,20,25H,10-11,14-15H2,1-3H3
InChIKeySSARLKDOQFLXDI-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.60
Rot. Bonds6

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

[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone (PubChem CID 70772785) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
PubChem CID70772785
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
SMILESCc1cccc(OC2CN(C(=O)c3cccc(CCC(C)(C)O)c3)C2)c1
InChIInChI=1S/C22H27NO3/c1-16-6-4-9-19(12-16)26-20-14-23(15-20)21(24)18-8-5-7-17(13-18)10-11-22(2,3)25/h4-9,12-13,20,25H,10-11,14-15H2,1-3H3
InChIKeySSARLKDOQFLXDI-UHFFFAOYSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
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
[(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
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70758176
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
CID 70742075
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 72871834
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95860613
(3-methylphenyl)-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249483

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone (CID 70772785) is [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone is Cc1cccc(OC2CN(C(=O)c3cccc(CCC(C)(C)O)c3)C2)c1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone?
The InChIKey is SSARLKDOQFLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-6-4-9-19(12-16)26-20-14-23(15-20)21(24)18-8-5-7-17(13-18)10-11-22(2,3)25/h4-9,12-13,20,25H,10-11,14-15H2,1-3H3.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone has a molecular weight of 353.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone is sourced from PubChem (CID 70772785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).