2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one

C20H31NO2 — CID 142714482

IUPAC2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)c1ccccc1OCC1CCCCN1C(=O)C(C)(C)C
InChIInChI=1S/C20H31NO2/c1-15(2)17-11-6-7-12-18(17)23-14-16-10-8-9-13-21(16)19(22)20(3,4)5/h6-7,11-12,15-16H,8-10,13-14H2,1-5H3
InChIKeyWFXILWJLOVICAS-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.62
Rot. Bonds4

About 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one (PubChem CID 142714482) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one
PubChem CID142714482
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)c1ccccc1OCC1CCCCN1C(=O)C(C)(C)C
InChIInChI=1S/C20H31NO2/c1-15(2)17-11-6-7-12-18(17)23-14-16-10-8-9-13-21(16)19(22)20(3,4)5/h6-7,11-12,15-16H,8-10,13-14H2,1-5H3
InChIKeyWFXILWJLOVICAS-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408
1-cyclopentyl-2-(2-propan-2-ylphenoxy)ethanone
CID 104751801
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 119468678
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649
1-[4-(2-propan-2-ylphenoxy)butyl]piperidine;hydrochloride
CID 2865485
N-cyclohexyl-2-(2-propan-2-ylphenoxy)acetamide
CID 725880
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
1-(4-hydroxypiperidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 39376391
(2R)-2-ethyl-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 51944426
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 123629594

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one (CID 142714482) is 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one is CC(C)c1ccccc1OCC1CCCCN1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is WFXILWJLOVICAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-15(2)17-11-6-7-12-18(17)23-14-16-10-8-9-13-21(16)19(22)20(3,4)5/h6-7,11-12,15-16H,8-10,13-14H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 317.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 142714482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).