[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone

C21H25NO2 — CID 126490501

IUPAC[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(Oc3ccccc3C(C)(C)C)C2)cc1
InChIInChI=1S/C21H25NO2/c1-15-9-11-16(12-10-15)20(23)22-13-17(14-22)24-19-8-6-5-7-18(19)21(2,3)4/h5-12,17H,13-14H2,1-4H3
InChIKeyFXGNYTQHMBIBAT-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.20
Rot. Bonds3

About [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone

[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 126490501) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
PubChem CID126490501
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(Oc3ccccc3C(C)(C)C)C2)cc1
InChIInChI=1S/C21H25NO2/c1-15-9-11-16(12-10-15)20(23)22-13-17(14-22)24-19-8-6-5-7-18(19)21(2,3)4/h5-12,17H,13-14H2,1-4H3
InChIKeyFXGNYTQHMBIBAT-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
CID 59577192
ethyl 2-[3-(2-tert-butylphenoxy)azetidin-1-yl]-2-oxoacetate
CID 59577194
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577234
3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 68513438
(4-methylphenyl)-(3-pyridin-2-yloxyazetidin-1-yl)methanone
CID 122247097
[4-(difluoromethoxy)phenyl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 70788889
phenyl-[3-(2-propan-2-ylphenoxy)azetidin-1-yl]methanone
CID 59577311
[3-(2-methylphenoxy)azetidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 56756894
[3-(2-methylphenoxy)azetidin-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 70774161
(4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251806
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
CID 59577046

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone (CID 126490501) is [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC(Oc3ccccc3C(C)(C)C)C2)cc1.
What is the InChIKey of [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is FXGNYTQHMBIBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-9-11-16(12-10-15)20(23)22-13-17(14-22)24-19-8-6-5-7-18(19)21(2,3)4/h5-12,17H,13-14H2,1-4H3.
What are the key properties of [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone?
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 323.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 126490501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).