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

C21H28N2O2 — CID 59361441

IUPAC2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
SMILESCOc1ccc(N2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-21(2)20(24)22(23(21)17-4-6-18(25-3)7-5-17)19-15-9-13-8-14(11-15)12-16(19)10-13/h4-7,13-16,19H,8-12H2,1-3H3
InChIKeyWOBJQNWFQJJXKU-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.86
Rot. Bonds3

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

2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one (PubChem CID 59361441) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
PubChem CID59361441
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
SMILESCOc1ccc(N2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-21(2)20(24)22(23(21)17-4-6-18(25-3)7-5-17)19-15-9-13-8-14(11-15)12-16(19)10-13/h4-7,13-16,19H,8-12H2,1-3H3
InChIKeyWOBJQNWFQJJXKU-UHFFFAOYSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one (CID 59361441) is 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one is COc1ccc(N2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc1.
What is the InChIKey of 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
The InChIKey is WOBJQNWFQJJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(2)20(24)22(23(21)17-4-6-18(25-3)7-5-17)19-15-9-13-8-14(11-15)12-16(19)10-13/h4-7,13-16,19H,8-12H2,1-3H3.
What are the key properties of 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one has a molecular weight of 340.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).