1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one

C21H33NO2 — CID 110633160

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one
SMILESCC(C)c1ccc(C(CC(=O)N2CCCC(CO)C2)C(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-15(2)18-7-9-19(10-8-18)20(16(3)4)12-21(24)22-11-5-6-17(13-22)14-23/h7-10,15-17,20,23H,5-6,11-14H2,1-4H3
InChIKeyCMTNNBBHDJUHJR-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.17
Rot. Bonds6

About 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one

1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one (PubChem CID 110633160) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one
PubChem CID110633160
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one
SMILESCC(C)c1ccc(C(CC(=O)N2CCCC(CO)C2)C(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-15(2)18-7-9-19(10-8-18)20(16(3)4)12-21(24)22-11-5-6-17(13-22)14-23/h7-10,15-17,20,23H,5-6,11-14H2,1-4H3
InChIKeyCMTNNBBHDJUHJR-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenyl)-4-methylpentan-1-one
CID 110418641
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
3-(hydroxymethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboxamide
CID 111443553
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119395608
3-(hydroxymethyl)-N-(3-methylbutan-2-yl)piperidine-1-carboxamide
CID 110882593
(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96997784
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
N-[1-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901455
1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107023266

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one (CID 110633160) is 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one is CC(C)c1ccc(C(CC(=O)N2CCCC(CO)C2)C(C)C)cc1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one?
The InChIKey is CMTNNBBHDJUHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-15(2)18-7-9-19(10-8-18)20(16(3)4)12-21(24)22-11-5-6-17(13-22)14-23/h7-10,15-17,20,23H,5-6,11-14H2,1-4H3.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one?
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one has a molecular weight of 331.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one is sourced from PubChem (CID 110633160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).