1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one

C22H29NO2 — CID 46185362

IUPAC1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1cccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1
InChIInChI=1S/C22H29NO2/c1-22(2)20(15-5-4-6-18(12-15)25-3)23(21(22)24)19-16-8-13-7-14(10-16)11-17(19)9-13/h4-6,12-14,16-17,19-20H,7-11H2,1-3H3
InChIKeyCEIUYXFDZDRGEK-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.43
Rot. Bonds3

About 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one

1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46185362) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one
PubChem CID46185362
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1cccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1
InChIInChI=1S/C22H29NO2/c1-22(2)20(15-5-4-6-18(12-15)25-3)23(21(22)24)19-16-8-13-7-14(10-16)11-17(19)9-13/h4-6,12-14,16-17,19-20H,7-11H2,1-3H3
InChIKeyCEIUYXFDZDRGEK-UHFFFAOYSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one (CID 46185362) is 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one is COc1cccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1.
What is the InChIKey of 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is CEIUYXFDZDRGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-22(2)20(15-5-4-6-18(12-15)25-3)23(21(22)24)19-16-8-13-7-14(10-16)11-17(19)9-13/h4-6,12-14,16-17,19-20H,7-11H2,1-3H3.
What are the key properties of 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 339.48 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46185362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).