[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone

C23H36N2O3 — CID 42343229

IUPAC[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)CC1
InChIInChI=1S/C23H36N2O3/c1-23(2,3)17-24-12-9-20(10-13-24)28-21-8-4-7-19(14-21)22(27)25-11-5-6-18(15-25)16-26/h4,7-8,14,18,20,26H,5-6,9-13,15-17H2,1-3H3/t18-/m0/s1
InChIKeyIIZRYZQEVJAWLK-SFHVURJKSA-N
MW388.55 g/mol
LogP3.42
Rot. Bonds5

About [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone

[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 42343229) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID42343229
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)CC1
InChIInChI=1S/C23H36N2O3/c1-23(2,3)17-24-12-9-20(10-13-24)28-21-8-4-7-19(14-21)22(27)25-11-5-6-18(15-25)16-26/h4,7-8,14,18,20,26H,5-6,9-13,15-17H2,1-3H3/t18-/m0/s1
InChIKeyIIZRYZQEVJAWLK-SFHVURJKSA-N
XLogP3.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 25303632
(3-cyclopentyloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540886
N-benzyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxybenzamide
CID 42526081
[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 42522784
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 42383715
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 110900071
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132316

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 42343229) is [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone is CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)CC1.
What is the InChIKey of [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is IIZRYZQEVJAWLK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-23(2,3)17-24-12-9-20(10-13-24)28-21-8-4-7-19(14-21)22(27)25-11-5-6-18(15-25)16-26/h4,7-8,14,18,20,26H,5-6,9-13,15-17H2,1-3H3/t18-/m0/s1.
What are the key properties of [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 388.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 42343229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).