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

C22H29NO2 — CID 46185361

IUPAC1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccccc1C1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C
InChIInChI=1S/C22H29NO2/c1-22(2)20(17-6-4-5-7-18(17)25-3)23(21(22)24)19-15-9-13-8-14(11-15)12-16(19)10-13/h4-7,13-16,19-20H,8-12H2,1-3H3
InChIKeyDNKCAVGSBKGZMC-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.43
Rot. Bonds3

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

1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46185361) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
PubChem CID46185361
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccccc1C1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C
InChIInChI=1S/C22H29NO2/c1-22(2)20(17-6-4-5-7-18(17)25-3)23(21(22)24)19-15-9-13-8-14(11-15)12-16(19)10-13/h4-7,13-16,19-20H,8-12H2,1-3H3
InChIKeyDNKCAVGSBKGZMC-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-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one (CID 46185361) is 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one is COc1ccccc1C1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C.
What is the InChIKey of 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is DNKCAVGSBKGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-22(2)20(17-6-4-5-7-18(17)25-3)23(21(22)24)19-15-9-13-8-14(11-15)12-16(19)10-13/h4-7,13-16,19-20H,8-12H2,1-3H3.
What are the key properties of 1-(2-adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(2-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-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46185361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).