1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone

C19H29NO2 — CID 50962477

IUPAC1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCC(C(O)CC(C)C)CC2)cc1
InChIInChI=1S/C19H29NO2/c1-14(2)12-19(22)18-8-10-20(11-9-18)13-16-4-6-17(7-5-16)15(3)21/h4-7,14,18-19,22H,8-13H2,1-3H3
InChIKeyIBWMPMPAXOCAIY-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone

1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 50962477) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID50962477
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCC(C(O)CC(C)C)CC2)cc1
InChIInChI=1S/C19H29NO2/c1-14(2)12-19(22)18-8-10-20(11-9-18)13-16-4-6-17(7-5-16)15(3)21/h4-7,14,18-19,22H,8-13H2,1-3H3
InChIKeyIBWMPMPAXOCAIY-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tolperisone
CID 5511
Eperisone
CID 3236
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[4-(3,5-Dimethylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 24981653
1-[(4-Hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46872388
1-[(4-Heptanoylphenyl)methyl]azetidine-3-carboxylic acid
CID 46872389
1-[(4-Heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451808
1-(4-Hexanoylbenzyl)azetidine-3-carboxylic acid
CID 59451874
Tolperisone, (R)-
CID 688590
4-Piperidinemethanol, 1-benzoyl-
CID 10262870
1-(4-Hexylphenyl)-3-[(2-hydroxyethyl)(methyl)amino]propan-1-one
CID 23635239

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone (CID 50962477) is 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCC(C(O)CC(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is IBWMPMPAXOCAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-14(2)12-19(22)18-8-10-20(11-9-18)13-16-4-6-17(7-5-16)15(3)21/h4-7,14,18-19,22H,8-13H2,1-3H3.
What are the key properties of 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone?
1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 303.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 50962477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).