[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone

C21H33NO3 — CID 95867172

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
SMILESCOC[C@H](C)C1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1
InChIInChI=1S/C21H33NO3/c1-16(15-25-4)18-9-12-22(13-10-18)20(23)19-7-5-6-17(14-19)8-11-21(2,3)24/h5-7,14,16,18,24H,8-13,15H2,1-4H3/t16-/m0/s1
InChIKeyFJLAZVJDGHMEND-INIZCTEOSA-N
MW347.50 g/mol
LogP3.52
Rot. Bonds7

About [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone (PubChem CID 95867172) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
PubChem CID95867172
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
SMILESCOC[C@H](C)C1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1
InChIInChI=1S/C21H33NO3/c1-16(15-25-4)18-9-12-22(13-10-18)20(23)19-7-5-6-17(14-19)8-11-21(2,3)24/h5-7,14,16,18,24H,8-13,15H2,1-4H3/t16-/m0/s1
InChIKeyFJLAZVJDGHMEND-INIZCTEOSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[3-(3-hydroxy-3-methylbutyl)phenyl]-[2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 70705549
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 70770536
[(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
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 70767184
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95874293
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 72871834
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone (CID 95867172) is [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone is COC[C@H](C)C1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is FJLAZVJDGHMEND-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33NO3/c1-16(15-25-4)18-9-12-22(13-10-18)20(23)19-7-5-6-17(14-19)8-11-21(2,3)24/h5-7,14,16,18,24H,8-13,15H2,1-4H3/t16-/m0/s1.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 347.50 g/mol, XLogP of 3.52, 7 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]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95867172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).