3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one

C22H31NO3 — CID 159958714

IUPAC3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
SMILESCC(C)(C)c1ccccc1OC1CCN(C(=O)C2CCCC(=O)C2)CC1
InChIInChI=1S/C22H31NO3/c1-22(2,3)19-9-4-5-10-20(19)26-18-11-13-23(14-12-18)21(25)16-7-6-8-17(24)15-16/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3
InChIKeyODAVCWOQZKSWMZ-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.11
Rot. Bonds3

About 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one

3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one (PubChem CID 159958714) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
PubChem CID159958714
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
SMILESCC(C)(C)c1ccccc1OC1CCN(C(=O)C2CCCC(=O)C2)CC1
InChIInChI=1S/C22H31NO3/c1-22(2,3)19-9-4-5-10-20(19)26-18-11-13-23(14-12-18)21(25)16-7-6-8-17(24)15-16/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3
InChIKeyODAVCWOQZKSWMZ-UHFFFAOYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
CID 159618377
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
CID 91437910
tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
CID 126490697
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxybenzaldehyde
CID 167146390
4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
CID 59577192
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70754980
(4R)-4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 97112468
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577234
3-(4-methoxypiperidine-1-carbonyl)cyclobutan-1-one
CID 171109226
(4S)-4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 95872118
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 126490501

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one?
The IUPAC name of 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one (CID 159958714) is 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one?
The canonical SMILES for 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one is CC(C)(C)c1ccccc1OC1CCN(C(=O)C2CCCC(=O)C2)CC1.
What is the InChIKey of 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one?
The InChIKey is ODAVCWOQZKSWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22(2,3)19-9-4-5-10-20(19)26-18-11-13-23(14-12-18)21(25)16-7-6-8-17(24)15-16/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3.
What are the key properties of 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one?
3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one has a molecular weight of 357.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 159958714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).