2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one

C20H26N2O2 — CID 59361484

IUPAC2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one
SMILESCOc1ccc(CN2CC(=O)N2C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H26N2O2/c1-24-18-4-2-13(3-5-18)11-21-12-19(23)22(21)20-16-7-14-6-15(9-16)10-17(20)8-14/h2-5,14-17,20H,6-12H2,1H3
InChIKeyUYWLACNWJXUHPC-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.08
Rot. Bonds4

About 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one

2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one (PubChem CID 59361484) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one
PubChem CID59361484
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one
SMILESCOc1ccc(CN2CC(=O)N2C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H26N2O2/c1-24-18-4-2-13(3-5-18)11-21-12-19(23)22(21)20-16-7-14-6-15(9-16)10-17(20)8-14/h2-5,14-17,20H,6-12H2,1H3
InChIKeyUYWLACNWJXUHPC-UHFFFAOYSA-N
XLogP3.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.08
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)methyl]diazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one (CID 59361484) is 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one is COc1ccc(CN2CC(=O)N2C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one?
The InChIKey is UYWLACNWJXUHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-24-18-4-2-13(3-5-18)11-21-12-19(23)22(21)20-16-7-14-6-15(9-16)10-17(20)8-14/h2-5,14-17,20H,6-12H2,1H3.
What are the key properties of 2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one?
2-(2-adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one has a molecular weight of 326.44 g/mol, XLogP of 3.08, 4 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)methyl]diazetidin-3-one is sourced from PubChem (CID 59361484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).